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;ethane;fluoromethane

C38H66F3N3 — CID 163248399

IUPACN'-[(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;ethane;fluoromethane
SMILESC/C=C(C)\C(=C/C)C/N=C(/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1)C1=CCCC=C1.CC.CC.CC.CF
InChIInChI=1S/C31H45F2N3.3C2H6.CH3F/c1-6-24(4)27(7-2)23-35-30(28-12-10-9-11-13-28)21-26(22-31(32)33)20-25-14-16-29(17-15-25)36(8-3)19-18-34-5;4*1-2/h6-7,10,12-14,16-17,21,25,31,34H,8-9,11,15,18-20,22-23H2,1-5H3;3*1-2H3;1H3/b24-6-,26-21-,27-7-,35-30-;;;;/t25-;;;;/m0..../s1
InChIKeyFUWJAVLYXJWYEX-SPZADLMLSA-N
MW621.96 g/mol
LogP11.25
Rot. Bonds14

About 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;ethane;fluoromethane

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;ethane;fluoromethane (PubChem CID 163248399) has the molecular formula C38H66F3N3 and a molecular weight of 621.96 g/mol. Its IUPAC name is 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;ethane;fluoromethane.

Molecular Properties

Compound NameN'-[(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;ethane;fluoromethane
PubChem CID163248399
Molecular FormulaC38H66F3N3
Molecular Weight621.96 g/mol
Exact Mass621.52
IUPAC NameN'-[(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;ethane;fluoromethane
SMILESC/C=C(C)\C(=C/C)C/N=C(/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1)C1=CCCC=C1.CC.CC.CC.CF
InChIInChI=1S/C31H45F2N3.3C2H6.CH3F/c1-6-24(4)27(7-2)23-35-30(28-12-10-9-11-13-28)21-26(22-31(32)33)20-25-14-16-29(17-15-25)36(8-3)19-18-34-5;4*1-2/h6-7,10,12-14,16-17,21,25,31,34H,8-9,11,15,18-20,22-23H2,1-5H3;3*1-2H3;1H3/b24-6-,26-21-,27-7-,35-30-;;;;/t25-;;;;/m0..../s1
InChIKeyFUWJAVLYXJWYEX-SPZADLMLSA-N
XLogP11.25
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.96
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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;ethane;fluoromethane?
The IUPAC name of 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;ethane;fluoromethane (CID 163248399) is 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;ethane;fluoromethane.
What is the SMILES notation for 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;ethane;fluoromethane?
The canonical SMILES for 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;ethane;fluoromethane is C/C=C(C)\C(=C/C)C/N=C(/C=C(\CC(F)F)C[C@H]1C=CC(N(CC)CCNC)=CC1)C1=CCCC=C1.CC.CC.CC.CF.
What is the InChIKey of 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;ethane;fluoromethane?
The InChIKey is FUWJAVLYXJWYEX-SPZADLMLSA-N. The full InChI is InChI=1S/C31H45F2N3.3C2H6.CH3F/c1-6-24(4)27(7-2)23-35-30(28-12-10-9-11-13-28)21-26(22-31(32)33)20-25-14-16-29(17-15-25)36(8-3)19-18-34-5;4*1-2/h6-7,10,12-14,16-17,21,25,31,34H,8-9,11,15,18-20,22-23H2,1-5H3;3*1-2H3;1H3/b24-6-,26-21-,27-7-,35-30-;;;;/t25-;;;;/m0..../s1.
What are the key properties of 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;ethane;fluoromethane?
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;ethane;fluoromethane has a molecular weight of 621.96 g/mol, XLogP of 11.25, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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;ethane;fluoromethane is sourced from PubChem (CID 163248399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).