2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile

C17H16ClFN2 — CID 135144505

IUPAC2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile
SMILESCCCN(Cc1cc(F)ccc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClFN2/c1-2-9-21(17-7-4-15(18)5-8-17)12-14-10-16(19)6-3-13(14)11-20/h3-8,10H,2,9,12H2,1H3
InChIKeyNRYSDFGXUHADFK-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.77
Rot. Bonds5

About 2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile

2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile (PubChem CID 135144505) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile
PubChem CID135144505
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile
SMILESCCCN(Cc1cc(F)ccc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClFN2/c1-2-9-21(17-7-4-15(18)5-8-17)12-14-10-16(19)6-3-13(14)11-20/h3-8,10H,2,9,12H2,1H3
InChIKeyNRYSDFGXUHADFK-UHFFFAOYSA-N
XLogP4.77
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile
CID 135144495
2-[(N-butylanilino)methyl]-4-fluorobenzonitrile
CID 107902866
4-(dipropylamino)-2-fluorobenzonitrile
CID 115366969
2-[(N-ethyl-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107902818
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 105372026
4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 114850000
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
2-[(2-cyano-5-fluorophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 103760678
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile (CID 135144505) is 2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile is CCCN(Cc1cc(F)ccc1C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is NRYSDFGXUHADFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-2-9-21(17-7-4-15(18)5-8-17)12-14-10-16(19)6-3-13(14)11-20/h3-8,10H,2,9,12H2,1H3.
What are the key properties of 2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile?
2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile has a molecular weight of 302.78 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 135144505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).