(Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine

C23H25F2N — CID 169162595

IUPAC(Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine
SMILESC/C=C(/C#Cc1ccc(-c2ccccc2)c(C(C)(F)F)c1)N[C@@H](C)CC
InChIInChI=1S/C23H25F2N/c1-5-17(3)26-20(6-2)14-12-18-13-15-21(19-10-8-7-9-11-19)22(16-18)23(4,24)25/h6-11,13,15-17,26H,5H2,1-4H3/b20-6-/t17-/m0/s1
InChIKeyQTVAOJSJZJIFSU-NAQWSFMZSA-N
MW353.46 g/mol
LogP6.11
Rot. Bonds5

About (Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine

(Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine (PubChem CID 169162595) has the molecular formula C23H25F2N and a molecular weight of 353.46 g/mol. Its IUPAC name is (Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine.

Molecular Properties

Compound Name(Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine
PubChem CID169162595
Molecular FormulaC23H25F2N
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine
SMILESC/C=C(/C#Cc1ccc(-c2ccccc2)c(C(C)(F)F)c1)N[C@@H](C)CC
InChIInChI=1S/C23H25F2N/c1-5-17(3)26-20(6-2)14-12-18-13-15-21(19-10-8-7-9-11-19)22(16-18)23(4,24)25/h6-11,13,15-17,26H,5H2,1-4H3/b20-6-/t17-/m0/s1
InChIKeyQTVAOJSJZJIFSU-NAQWSFMZSA-N
XLogP6.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 56.11
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 (Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine?
The IUPAC name of (Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine (CID 169162595) is (Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine.
What is the SMILES notation for (Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine?
The canonical SMILES for (Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine is C/C=C(/C#Cc1ccc(-c2ccccc2)c(C(C)(F)F)c1)N[C@@H](C)CC.
What is the InChIKey of (Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine?
The InChIKey is QTVAOJSJZJIFSU-NAQWSFMZSA-N. The full InChI is InChI=1S/C23H25F2N/c1-5-17(3)26-20(6-2)14-12-18-13-15-21(19-10-8-7-9-11-19)22(16-18)23(4,24)25/h6-11,13,15-17,26H,5H2,1-4H3/b20-6-/t17-/m0/s1.
What are the key properties of (Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine?
(Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine has a molecular weight of 353.46 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine is sourced from PubChem (CID 169162595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).