N-benzyl-N-but-2-ynyl-4-fluoroaniline

C17H16FN — CID 135079932

IUPACN-benzyl-N-but-2-ynyl-4-fluoroaniline
SMILESCC#CCN(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN/c1-2-3-13-19(14-15-7-5-4-6-8-15)17-11-9-16(18)10-12-17/h4-12H,13-14H2,1H3
InChIKeyQPSUERBYJUQEJH-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.86
Rot. Bonds4

About N-benzyl-N-but-2-ynyl-4-fluoroaniline

N-benzyl-N-but-2-ynyl-4-fluoroaniline (PubChem CID 135079932) has the molecular formula C17H16FN and a molecular weight of 253.32 g/mol. Its IUPAC name is N-benzyl-N-but-2-ynyl-4-fluoroaniline.

Molecular Properties

Compound NameN-benzyl-N-but-2-ynyl-4-fluoroaniline
PubChem CID135079932
Molecular FormulaC17H16FN
Molecular Weight253.32 g/mol
Exact Mass253.13
IUPAC NameN-benzyl-N-but-2-ynyl-4-fluoroaniline
SMILESCC#CCN(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN/c1-2-3-13-19(14-15-7-5-4-6-8-15)17-11-9-16(18)10-12-17/h4-12H,13-14H2,1H3
InChIKeyQPSUERBYJUQEJH-UHFFFAOYSA-N
XLogP3.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(4-fluorophenyl)methyl]-4-methylsulfanylaniline
CID 22036185
ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate
CID 71558372
1-benzyl-1-(4-fluorophenyl)hydrazine
CID 23043086
N,N-dibenzylaniline
CID 139071697
N,N-bis[(4-fluorophenyl)methyl]-1-phenylmethanamine
CID 15526238
N,N-dibenzyl-4-(2,2,2-trifluoroethyl)aniline
CID 142549273
N-benzyl-N-methylpent-3-yn-1-amine
CID 145321496
N-benzyl-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-yn-1-amine
CID 102502892
1-(N-benzyl-4-methoxyanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 18204350
4-[[N-[(4-fluorophenyl)methyl]anilino]methyl]benzamide
CID 11371049
N-[(3-bromophenyl)methyl]-N-ethyl-4-fluoroaniline
CID 63459009
methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate
CID 157257178

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-but-2-ynyl-4-fluoroaniline?
The IUPAC name of N-benzyl-N-but-2-ynyl-4-fluoroaniline (CID 135079932) is N-benzyl-N-but-2-ynyl-4-fluoroaniline.
What is the SMILES notation for N-benzyl-N-but-2-ynyl-4-fluoroaniline?
The canonical SMILES for N-benzyl-N-but-2-ynyl-4-fluoroaniline is CC#CCN(Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-benzyl-N-but-2-ynyl-4-fluoroaniline?
The InChIKey is QPSUERBYJUQEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN/c1-2-3-13-19(14-15-7-5-4-6-8-15)17-11-9-16(18)10-12-17/h4-12H,13-14H2,1H3.
What are the key properties of N-benzyl-N-but-2-ynyl-4-fluoroaniline?
N-benzyl-N-but-2-ynyl-4-fluoroaniline has a molecular weight of 253.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-but-2-ynyl-4-fluoroaniline is sourced from PubChem (CID 135079932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).