2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile

C21H15ClF2N2 — CID 172604169

IUPAC2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile
SMILESN#Cc1ccc(F)c(F)c1-c1cc(C(CN)c2ccccc2)ccc1Cl
InChIInChI=1S/C21H15ClF2N2/c22-18-8-6-14(17(12-26)13-4-2-1-3-5-13)10-16(18)20-15(11-25)7-9-19(23)21(20)24/h1-10,17H,12,26H2
InChIKeySVZPMTRZPLHZHQ-UHFFFAOYSA-N
MW368.81 g/mol
LogP5.25
Rot. Bonds4

About 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile

2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile (PubChem CID 172604169) has the molecular formula C21H15ClF2N2 and a molecular weight of 368.81 g/mol. Its IUPAC name is 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile.

Molecular Properties

Compound Name2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile
PubChem CID172604169
Molecular FormulaC21H15ClF2N2
Molecular Weight368.81 g/mol
Exact Mass368.09
IUPAC Name2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile
SMILESN#Cc1ccc(F)c(F)c1-c1cc(C(CN)c2ccccc2)ccc1Cl
InChIInChI=1S/C21H15ClF2N2/c22-18-8-6-14(17(12-26)13-4-2-1-3-5-13)10-16(18)20-15(11-25)7-9-19(23)21(20)24/h1-10,17H,12,26H2
InChIKeySVZPMTRZPLHZHQ-UHFFFAOYSA-N
XLogP5.25
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.81
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate
CID 172604168
2-[4-chloro-3-(2-fluoro-6-methylphenyl)phenyl]-2-phenylethanamine
CID 172604544
(2S)-2-(3,4-dichlorophenyl)-2-phenylethanamine
CID 26249036
2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane
CID 172604754
2-(3,5-dichlorophenyl)-2-phenylethanamine
CID 5170020
azanide;2-[4-chloro-3-(2-fluorobenzene-6-id-1-yl)phenyl]-2-phenylethanamine;hexan-1-amine;tungsten(2+)
CID 172604714
2-[2-chloro-5-(2-phenyloxiran-2-yl)phenyl]-4-(difluoromethoxy)-3-fluorobenzonitrile
CID 172604635
2,2-bis(4-chlorophenyl)ethanamine
CID 13110442
2-[4-chloro-3-[2-fluoro-3-(pyridin-2-ylmethoxy)phenyl]phenyl]-2-phenylethanamine
CID 172604933
2-(4-chlorophenyl)-2-(2-fluorophenyl)ethanamine
CID 82023285
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
2-chloro-4-(2-fluorophenyl)benzonitrile
CID 46314397

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile?
The IUPAC name of 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile (CID 172604169) is 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile.
What is the SMILES notation for 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile?
The canonical SMILES for 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile is N#Cc1ccc(F)c(F)c1-c1cc(C(CN)c2ccccc2)ccc1Cl.
What is the InChIKey of 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile?
The InChIKey is SVZPMTRZPLHZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2/c22-18-8-6-14(17(12-26)13-4-2-1-3-5-13)10-16(18)20-15(11-25)7-9-19(23)21(20)24/h1-10,17H,12,26H2.
What are the key properties of 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile?
2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile has a molecular weight of 368.81 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile is sourced from PubChem (CID 172604169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).