(4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine

C25H28FN — CID 176540243

IUPAC(4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine
SMILESC=C=C(C#Cc1ccc(-c2ccccc2)c(F)c1)N[C@@H](CCC)CCCC
InChIInChI=1S/C25H28FN/c1-4-7-14-23(11-5-2)27-22(6-3)17-15-20-16-18-24(25(26)19-20)21-12-9-8-10-13-21/h8-10,12-13,16,18-19,23,27H,3-5,7,11,14H2,1-2H3/t23-/m0/s1
InChIKeyDDHYQGQRIKCACO-QHCPKHFHSA-N
MW361.50 g/mol
LogP6.46
Rot. Bonds8

About (4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine

(4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine (PubChem CID 176540243) has the molecular formula C25H28FN and a molecular weight of 361.50 g/mol. Its IUPAC name is (4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine.

Molecular Properties

Compound Name(4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine
PubChem CID176540243
Molecular FormulaC25H28FN
Molecular Weight361.50 g/mol
Exact Mass361.22
IUPAC Name(4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine
SMILESC=C=C(C#Cc1ccc(-c2ccccc2)c(F)c1)N[C@@H](CCC)CCCC
InChIInChI=1S/C25H28FN/c1-4-7-14-23(11-5-2)27-22(6-3)17-15-20-16-18-24(25(26)19-20)21-12-9-8-10-13-21/h8-10,12-13,16,18-19,23,27H,3-5,7,11,14H2,1-2H3/t23-/m0/s1
InChIKeyDDHYQGQRIKCACO-QHCPKHFHSA-N
XLogP6.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.50
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine?
The IUPAC name of (4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine (CID 176540243) is (4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine.
What is the SMILES notation for (4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine?
The canonical SMILES for (4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine is C=C=C(C#Cc1ccc(-c2ccccc2)c(F)c1)N[C@@H](CCC)CCCC.
What is the InChIKey of (4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine?
The InChIKey is DDHYQGQRIKCACO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28FN/c1-4-7-14-23(11-5-2)27-22(6-3)17-15-20-16-18-24(25(26)19-20)21-12-9-8-10-13-21/h8-10,12-13,16,18-19,23,27H,3-5,7,11,14H2,1-2H3/t23-/m0/s1.
What are the key properties of (4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine?
(4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine has a molecular weight of 361.50 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[5-(3-fluoro-4-phenylphenyl)penta-1,2-dien-4-yn-3-yl]octan-4-amine is sourced from PubChem (CID 176540243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).