4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine

C25H45F2N — CID 143524763

IUPAC4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine
SMILESC=C(C1CCC(CCC/C(F)=C\C)CC1)[C@H](NCCC(C)C(C)(C)F)C(C)C
InChIInChI=1S/C25H45F2N/c1-8-23(26)11-9-10-21-12-14-22(15-13-21)20(5)24(18(2)3)28-17-16-19(4)25(6,7)27/h8,18-19,21-22,24,28H,5,9-17H2,1-4,6-7H3/b23-8+/t19?,21?,22?,24-/m1/s1
InChIKeyJJDCGPXYUHIYRO-POMDQDQYSA-N
MW397.64 g/mol
LogP7.78
Rot. Bonds12

About 4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine

4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine (PubChem CID 143524763) has the molecular formula C25H45F2N and a molecular weight of 397.64 g/mol. Its IUPAC name is 4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine.

Molecular Properties

Compound Name4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine
PubChem CID143524763
Molecular FormulaC25H45F2N
Molecular Weight397.64 g/mol
Exact Mass397.35
IUPAC Name4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine
SMILESC=C(C1CCC(CCC/C(F)=C\C)CC1)[C@H](NCCC(C)C(C)(C)F)C(C)C
InChIInChI=1S/C25H45F2N/c1-8-23(26)11-9-10-21-12-14-22(15-13-21)20(5)24(18(2)3)28-17-16-19(4)25(6,7)27/h8,18-19,21-22,24,28H,5,9-17H2,1-4,6-7H3/b23-8+/t19?,21?,22?,24-/m1/s1
InChIKeyJJDCGPXYUHIYRO-POMDQDQYSA-N
XLogP7.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine?
The IUPAC name of 4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine (CID 143524763) is 4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine.
What is the SMILES notation for 4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine?
The canonical SMILES for 4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine is C=C(C1CCC(CCC/C(F)=C\C)CC1)[C@H](NCCC(C)C(C)(C)F)C(C)C.
What is the InChIKey of 4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine?
The InChIKey is JJDCGPXYUHIYRO-POMDQDQYSA-N. The full InChI is InChI=1S/C25H45F2N/c1-8-23(26)11-9-10-21-12-14-22(15-13-21)20(5)24(18(2)3)28-17-16-19(4)25(6,7)27/h8,18-19,21-22,24,28H,5,9-17H2,1-4,6-7H3/b23-8+/t19?,21?,22?,24-/m1/s1.
What are the key properties of 4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine?
4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine has a molecular weight of 397.64 g/mol, XLogP of 7.78, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3R)-2-[4-[(E)-4-fluorohex-4-enyl]cyclohexyl]-4-methylpent-1-en-3-yl]-3,4-dimethylpentan-1-amine is sourced from PubChem (CID 143524763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).