butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene

C47H95F3N4 — CID 163248595

IUPACbutane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene
SMILESC/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1.C=NCC(=C/C)/C(C)=C\C.CC.CC.CC.CC.CC1=CCCC=C1.CCCC.CF.CN
InChIInChI=1S/C17H28F2N2.C9H15N.C7H10.C4H10.4C2H6.CH3F.CH5N/c1-4-14(13-17(18)19)12-15-6-8-16(9-7-15)21(5-2)11-10-20-3;1-5-8(3)9(6-2)7-10-4;1-7-5-3-2-4-6-7;1-3-4-2;6*1-2/h4,6,8-9,15,17,20H,5,7,10-13H2,1-3H3;5-6H,4,7H2,1-3H3;3,5-6H,2,4H2,1H3;3-4H2,1-2H3;4*1-2H3;1H3;2H2,1H3/b14-4-;8-5-,9-6-;;;;;;;;/t15-;;;;;;;;;/m0........./s1
InChIKeyJCWJPACLOYBNOI-GKPPBWMHSA-N
MW773.30 g/mol
LogP14.93
Rot. Bonds13

About butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene

butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene (PubChem CID 163248595) has the molecular formula C47H95F3N4 and a molecular weight of 773.30 g/mol. Its IUPAC name is butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Namebutane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene
PubChem CID163248595
Molecular FormulaC47H95F3N4
Molecular Weight773.30 g/mol
Exact Mass772.75
IUPAC Namebutane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene
SMILESC/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1.C=NCC(=C/C)/C(C)=C\C.CC.CC.CC.CC.CC1=CCCC=C1.CCCC.CF.CN
InChIInChI=1S/C17H28F2N2.C9H15N.C7H10.C4H10.4C2H6.CH3F.CH5N/c1-4-14(13-17(18)19)12-15-6-8-16(9-7-15)21(5-2)11-10-20-3;1-5-8(3)9(6-2)7-10-4;1-7-5-3-2-4-6-7;1-3-4-2;6*1-2/h4,6,8-9,15,17,20H,5,7,10-13H2,1-3H3;5-6H,4,7H2,1-3H3;3,5-6H,2,4H2,1H3;3-4H2,1-2H3;4*1-2H3;1H3;2H2,1H3/b14-4-;8-5-,9-6-;;;;;;;;/t15-;;;;;;;;;/m0........./s1
InChIKeyJCWJPACLOYBNOI-GKPPBWMHSA-N
XLogP14.93
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.30
LogP ≤ 514.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene?
The IUPAC name of butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene (CID 163248595) is butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene.
What is the SMILES notation for butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene?
The canonical SMILES for butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene is C/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1.C=NCC(=C/C)/C(C)=C\C.CC.CC.CC.CC.CC1=CCCC=C1.CCCC.CF.CN.
What is the InChIKey of butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene?
The InChIKey is JCWJPACLOYBNOI-GKPPBWMHSA-N. The full InChI is InChI=1S/C17H28F2N2.C9H15N.C7H10.C4H10.4C2H6.CH3F.CH5N/c1-4-14(13-17(18)19)12-15-6-8-16(9-7-15)21(5-2)11-10-20-3;1-5-8(3)9(6-2)7-10-4;1-7-5-3-2-4-6-7;1-3-4-2;6*1-2/h4,6,8-9,15,17,20H,5,7,10-13H2,1-3H3;5-6H,4,7H2,1-3H3;3,5-6H,2,4H2,1H3;3-4H2,1-2H3;4*1-2H3;1H3;2H2,1H3/b14-4-;8-5-,9-6-;;;;;;;;/t15-;;;;;;;;;/m0........./s1.
What are the key properties of butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene?
butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene has a molecular weight of 773.30 g/mol, XLogP of 14.93, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine;ethane;N-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]methanimine;fluoromethane;methanamine;2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 163248595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).