2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile

C17H14ClFN2 — CID 43222298

IUPAC2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C17H14ClFN2/c18-13-8-6-12(7-9-13)17(11-4-5-11)21-16-3-1-2-15(19)14(16)10-20/h1-3,6-9,11,17,21H,4-5H2
InChIKeyAKDPFFGUEZEPPR-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.91
Rot. Bonds4

About 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile

2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile (PubChem CID 43222298) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile
PubChem CID43222298
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C17H14ClFN2/c18-13-8-6-12(7-9-13)17(11-4-5-11)21-16-3-1-2-15(19)14(16)10-20/h1-3,6-9,11,17,21H,4-5H2
InChIKeyAKDPFFGUEZEPPR-UHFFFAOYSA-N
XLogP4.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chlorophenyl)-cyclopropylmethyl]-2,6-difluoroaniline
CID 43773132
2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 43402732
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-fluoroaniline
CID 43777577
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline
CID 103584657
N-[cyclopropyl(phenyl)methyl]-2,4,5-trifluoroaniline
CID 62814505
N-[(4-chlorophenyl)-cyclopropylmethyl]-5-fluoro-2-methylaniline
CID 43764120
N-[(4-chlorophenyl)-cyclopropylmethyl]-2-ethylsulfanylaniline
CID 63453265
4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile
CID 43780543
2-fluoro-6-[1-(oxolan-3-yl)ethylamino]benzonitrile
CID 115658095
3-chloro-N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoroaniline
CID 43772410
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43763348
2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile
CID 43433077

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile (CID 43222298) is 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1NC(c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile?
The InChIKey is AKDPFFGUEZEPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c18-13-8-6-12(7-9-13)17(11-4-5-11)21-16-3-1-2-15(19)14(16)10-20/h1-3,6-9,11,17,21H,4-5H2.
What are the key properties of 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile?
2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile has a molecular weight of 300.76 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile is sourced from PubChem (CID 43222298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).