(1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine

C18H28FN — CID 177146039

IUPAC(1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine
SMILESC=C/C=C(C)/C=C\C=C(/C)CN[C@@H]1CC[C@@H](C)[C@@H](F)C1
InChIInChI=1S/C18H28FN/c1-5-7-14(2)8-6-9-15(3)13-20-17-11-10-16(4)18(19)12-17/h5-9,16-18,20H,1,10-13H2,2-4H3/b8-6-,14-7+,15-9+/t16-,17-,18+/m1/s1
InChIKeyBPDJOVLFIPWQHT-JVNAQTBUSA-N
MW277.43 g/mol
LogP4.74
Rot. Bonds6

About (1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine

(1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine (PubChem CID 177146039) has the molecular formula C18H28FN and a molecular weight of 277.43 g/mol. Its IUPAC name is (1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name(1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine
PubChem CID177146039
Molecular FormulaC18H28FN
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name(1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine
SMILESC=C/C=C(C)/C=C\C=C(/C)CN[C@@H]1CC[C@@H](C)[C@@H](F)C1
InChIInChI=1S/C18H28FN/c1-5-7-14(2)8-6-9-15(3)13-20-17-11-10-16(4)18(19)12-17/h5-9,16-18,20H,1,10-13H2,2-4H3/b8-6-,14-7+,15-9+/t16-,17-,18+/m1/s1
InChIKeyBPDJOVLFIPWQHT-JVNAQTBUSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine?
The IUPAC name of (1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine (CID 177146039) is (1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine.
What is the SMILES notation for (1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine?
The canonical SMILES for (1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine is C=C/C=C(C)/C=C\C=C(/C)CN[C@@H]1CC[C@@H](C)[C@@H](F)C1.
What is the InChIKey of (1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine?
The InChIKey is BPDJOVLFIPWQHT-JVNAQTBUSA-N. The full InChI is InChI=1S/C18H28FN/c1-5-7-14(2)8-6-9-15(3)13-20-17-11-10-16(4)18(19)12-17/h5-9,16-18,20H,1,10-13H2,2-4H3/b8-6-,14-7+,15-9+/t16-,17-,18+/m1/s1.
What are the key properties of (1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine?
(1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-N-[(2E,4Z,6E)-2,6-dimethylnona-2,4,6,8-tetraenyl]-3-fluoro-4-methylcyclohexan-1-amine is sourced from PubChem (CID 177146039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).