2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile

C10H7ClF3NO — CID 171003505

IUPAC2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1ccc(Cl)c(CC#N)c1C(F)(F)F
InChIInChI=1S/C10H7ClF3NO/c1-16-8-3-2-7(11)6(4-5-15)9(8)10(12,13)14/h2-3H,4H2,1H3
InChIKeyYTSUYDWKRGCBMB-UHFFFAOYSA-N
MW249.62 g/mol
LogP3.43
Rot. Bonds2

About 2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile

2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171003505) has the molecular formula C10H7ClF3NO and a molecular weight of 249.62 g/mol. Its IUPAC name is 2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
PubChem CID171003505
Molecular FormulaC10H7ClF3NO
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1ccc(Cl)c(CC#N)c1C(F)(F)F
InChIInChI=1S/C10H7ClF3NO/c1-16-8-3-2-7(11)6(4-5-15)9(8)10(12,13)14/h2-3H,4H2,1H3
InChIKeyYTSUYDWKRGCBMB-UHFFFAOYSA-N
XLogP3.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile
CID 171009970
2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile
CID 130889587
2-[3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 131869127
2-(6-chloro-3-methoxy-2-nitrophenyl)acetonitrile
CID 171002897
2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile
CID 171003444
2-[2,6-dichloro-3-(difluoromethoxy)phenyl]acetonitrile
CID 118998262
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
2-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]acetonitrile
CID 84803785
3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031354
3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride
CID 171002680
2-(3-chloro-2,6-difluorophenyl)acetonitrile
CID 2773576
1,2-dichloro-3-[3-methoxy-2-(trifluoromethyl)phenyl]benzene
CID 119017007

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile (CID 171003505) is 2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile is COc1ccc(Cl)c(CC#N)c1C(F)(F)F.
What is the InChIKey of 2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is YTSUYDWKRGCBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO/c1-16-8-3-2-7(11)6(4-5-15)9(8)10(12,13)14/h2-3H,4H2,1H3.
What are the key properties of 2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 249.62 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171003505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).