3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile

C14H7ClF4N2 — CID 63510677

IUPAC3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(C(F)(F)F)ccc2F)c(Cl)c1
InChIInChI=1S/C14H7ClF4N2/c15-10-5-8(7-20)1-4-12(10)21-13-6-9(14(17,18)19)2-3-11(13)16/h1-6,21H
InChIKeyMBYAEJBIKLGWRY-UHFFFAOYSA-N
MW314.67 g/mol
LogP5.11
Rot. Bonds2

About 3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile

3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile (PubChem CID 63510677) has the molecular formula C14H7ClF4N2 and a molecular weight of 314.67 g/mol. Its IUPAC name is 3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
PubChem CID63510677
Molecular FormulaC14H7ClF4N2
Molecular Weight314.67 g/mol
Exact Mass314.02
IUPAC Name3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(C(F)(F)F)ccc2F)c(Cl)c1
InChIInChI=1S/C14H7ClF4N2/c15-10-5-8(7-20)1-4-12(10)21-13-6-9(14(17,18)19)2-3-11(13)16/h1-6,21H
InChIKeyMBYAEJBIKLGWRY-UHFFFAOYSA-N
XLogP5.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.67
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
CID 63035963
6-[2-chloro-4-(trifluoromethyl)anilino]pyridine-3-carbonitrile
CID 63668990
3-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 63512256
4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile
CID 63510761
4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
CID 107806975
2-(5-bromo-2-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 43555845
3-chloro-4-(3,5-dichloroanilino)benzonitrile
CID 63509890
2-[2-chloro-4-(trifluoromethyl)anilino]-6-methylpyridine-4-carbonitrile
CID 114766291
4-chloro-1-N-[2-chloro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 63667774
2-amino-5-(2-chloro-4-cyanoanilino)-4-fluorobenzamide
CID 107809746
2,4,5-trichloro-6-[2-chloro-4-(trifluoromethyl)anilino]benzene-1,3-dicarbonitrile
CID 89304215
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile?
The IUPAC name of 3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile (CID 63510677) is 3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile is N#Cc1ccc(Nc2cc(C(F)(F)F)ccc2F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile?
The InChIKey is MBYAEJBIKLGWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF4N2/c15-10-5-8(7-20)1-4-12(10)21-13-6-9(14(17,18)19)2-3-11(13)16/h1-6,21H.
What are the key properties of 3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile?
3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 314.67 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 63510677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).