N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine

C17H28F2N2 — CID 163248597

IUPACN'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine
SMILESC/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1
InChIInChI=1S/C17H28F2N2/c1-4-14(13-17(18)19)12-15-6-8-16(9-7-15)21(5-2)11-10-20-3/h4,6,8-9,15,17,20H,5,7,10-13H2,1-3H3/b14-4-/t15-/m0/s1
InChIKeyRKLSNPODMUOKMM-XCROGBHMSA-N
MW298.42 g/mol
LogP3.98
Rot. Bonds9

About N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine

N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine (PubChem CID 163248597) has the molecular formula C17H28F2N2 and a molecular weight of 298.42 g/mol. Its IUPAC name is N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine
PubChem CID163248597
Molecular FormulaC17H28F2N2
Molecular Weight298.42 g/mol
Exact Mass298.22
IUPAC NameN'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine
SMILESC/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1
InChIInChI=1S/C17H28F2N2/c1-4-14(13-17(18)19)12-15-6-8-16(9-7-15)21(5-2)11-10-20-3/h4,6,8-9,15,17,20H,5,7,10-13H2,1-3H3/b14-4-/t15-/m0/s1
InChIKeyRKLSNPODMUOKMM-XCROGBHMSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine with MolForge

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Related Compounds

N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 117695513
4-(2,2,2-Trifluoroethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene
CID 134279491
(4R)-4-(2,2,2-trifluoroethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene
CID 134279507
(4S)-4-(2,2,2-trifluoroethyl)-1,11-diazatricyclo[7.4.1.05,14]tetradeca-2,5(14),8-triene
CID 134279543
(Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine
CID 134293638
(2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine
CID 135294948
(E)-2-N-[(3E,7Z)-7-[(Z)-2-aminoethenyl]-12,12-difluoro-3-methyl-6-prop-1-enyltrideca-1,3,7-trien-2-yl]-3-N-(3,3-dimethylpent-4-enyl)-1-N,3-N-dimethylprop-1-ene-1,2,3-triamine
CID 146292260
N'-ethyl-N-methyl-N'-[(3Z)-7,7,7-trifluoro-6-methylhepta-1,3-dien-2-yl]ethane-1,2-diamine
CID 163967516
4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine
CID 166656490
(3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine
CID 170212781
(5Z)-4-[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]-7-N-[(3Z)-6-fluorohexa-1,3-dien-2-yl]-1-N,5-dimethyl-6-prop-1-en-2-ylocta-5,7-diene-1,7-diamine
CID 173958548
N'-[(4S)-4-[(Z)-4-cyclohexa-1,5-dien-1-yl-2-(2,2-difluoroethyl)-4-[(Z,2E)-2-ethylidene-3-methylpent-3-enyl]iminobut-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine
CID 163248400

Frequently Asked Questions

What is the IUPAC name of N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine?
The IUPAC name of N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine (CID 163248597) is N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine is C/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1.
What is the InChIKey of N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine?
The InChIKey is RKLSNPODMUOKMM-XCROGBHMSA-N. The full InChI is InChI=1S/C17H28F2N2/c1-4-14(13-17(18)19)12-15-6-8-16(9-7-15)21(5-2)11-10-20-3/h4,6,8-9,15,17,20H,5,7,10-13H2,1-3H3/b14-4-/t15-/m0/s1.
What are the key properties of N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine?
N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine has a molecular weight of 298.42 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4S)-4-[(Z)-2-(2,2-difluoroethyl)but-2-enyl]cyclohexa-1,5-dien-1-yl]-N'-ethyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 163248597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).