2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile

C17H16ClFN2 — CID 114841599

IUPAC2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C17H16ClFN2/c1-17(2,11-20)13-3-6-15(7-4-13)21-10-12-9-14(18)5-8-16(12)19/h3-9,21H,10H2,1-2H3
InChIKeyLWOIKHREMXVREF-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.89
Rot. Bonds4

About 2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile

2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile (PubChem CID 114841599) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
PubChem CID114841599
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C17H16ClFN2/c1-17(2,11-20)13-3-6-15(7-4-13)21-10-12-9-14(18)5-8-16(12)19/h3-9,21H,10H2,1-2H3
InChIKeyLWOIKHREMXVREF-UHFFFAOYSA-N
XLogP4.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674318
2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674384
2-[4-[(2-aminophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 66387054
N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline
CID 114841290
4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 114053753
2-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674304
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
4-[(2-bromo-5-chlorophenyl)methylamino]benzonitrile
CID 66159273
2-(3,4-difluorophenyl)-2-methylpropanenitrile
CID 55264652
N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 115761922
5-[(5-chloro-2-fluorophenyl)methylamino]-1-methylpyridin-2-one
CID 114842121
3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile
CID 28577948

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile (CID 114841599) is 2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NCc2cc(Cl)ccc2F)cc1.
What is the InChIKey of 2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile?
The InChIKey is LWOIKHREMXVREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-17(2,11-20)13-3-6-15(7-4-13)21-10-12-9-14(18)5-8-16(12)19/h3-9,21H,10H2,1-2H3.
What are the key properties of 2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile?
2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile has a molecular weight of 302.78 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 114841599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).