2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile

C12H13F3N2O — CID 107104701

IUPAC2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESCC(C)NC(C#N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-8(2)17-11(7-16)9-4-3-5-10(6-9)18-12(13,14)15/h3-6,8,11,17H,1-2H3
InChIKeyZGXURVIGYDIIMQ-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.15
Rot. Bonds4

About 2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile

2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 107104701) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID107104701
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESCC(C)NC(C#N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-8(2)17-11(7-16)9-4-3-5-10(6-9)18-12(13,14)15/h3-6,8,11,17H,1-2H3
InChIKeyZGXURVIGYDIIMQ-UHFFFAOYSA-N
XLogP3.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopentylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104720
2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104728
2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107105039
2-(1-phenylethylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 84817250
2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107105396
3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile
CID 162546925
2-(butan-2-ylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61210762
N-methyl-1-phenyl-1-[3-(trifluoromethoxy)phenyl]methanamine
CID 62916540
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile (CID 107104701) is 2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile is CC(C)NC(C#N)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is ZGXURVIGYDIIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-8(2)17-11(7-16)9-4-3-5-10(6-9)18-12(13,14)15/h3-6,8,11,17H,1-2H3.
What are the key properties of 2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 258.24 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 107104701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).