N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline

C21H16FN — CID 45358247

IUPACN-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline
SMILESFc1ccc(C(C#Cc2ccccc2)Nc2ccccc2)cc1
InChIInChI=1S/C21H16FN/c22-19-14-12-18(13-15-19)21(23-20-9-5-2-6-10-20)16-11-17-7-3-1-4-8-17/h1-10,12-15,21,23H
InChIKeyNZQSSBJNEFLXBN-UHFFFAOYSA-N
MW301.36 g/mol
LogP5.03
Rot. Bonds3

About N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline

N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline (PubChem CID 45358247) has the molecular formula C21H16FN and a molecular weight of 301.36 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline
PubChem CID45358247
Molecular FormulaC21H16FN
Molecular Weight301.36 g/mol
Exact Mass301.13
IUPAC NameN-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline
SMILESFc1ccc(C(C#Cc2ccccc2)Nc2ccccc2)cc1
InChIInChI=1S/C21H16FN/c22-19-14-12-18(13-15-19)21(23-20-9-5-2-6-10-20)16-11-17-7-3-1-4-8-17/h1-10,12-15,21,23H
InChIKeyNZQSSBJNEFLXBN-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.36
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-diphenylprop-2-ynyl)aniline
CID 11196846
N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline
CID 11371889
1-(1,5-diphenylpenta-1,4-diyn-3-yl)-4-fluorobenzene
CID 71492058
N-[(1R)-1-(3-methylphenyl)-3-phenylprop-2-ynyl]aniline
CID 102188659
1,2-bis(4-fluorophenyl)-N,N'-diphenylethane-1,2-diamine
CID 11327045
N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 23649829
N-[(1R)-1,3-diphenylprop-2-ynyl]hydroxylamine
CID 134926721
N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline
CID 11646828
(3aR,7aR)-N-[(1S)-1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-amine
CID 45257952
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81347915
(2R)-2-anilino-2-(4-fluorophenyl)acetic acid
CID 28810428
2-(4-fluorophenyl)ethynyl-triphenylphosphanium chloride
CID 57419816

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline?
The IUPAC name of N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline (CID 45358247) is N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline is Fc1ccc(C(C#Cc2ccccc2)Nc2ccccc2)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline?
The InChIKey is NZQSSBJNEFLXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN/c22-19-14-12-18(13-15-19)21(23-20-9-5-2-6-10-20)16-11-17-7-3-1-4-8-17/h1-10,12-15,21,23H.
What are the key properties of N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline?
N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline has a molecular weight of 301.36 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline is sourced from PubChem (CID 45358247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).