2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile

C15H11F3N2O — CID 63075570

IUPAC2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESCOc1cccc(NC(C#N)c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C15H11F3N2O/c1-21-11-4-2-3-10(7-11)20-14(8-19)9-5-12(16)15(18)13(17)6-9/h2-7,14,20H,1H3
InChIKeyLSDLZAOBHWSZPW-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.79
Rot. Bonds4

About 2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile

2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile (PubChem CID 63075570) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile
PubChem CID63075570
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESCOc1cccc(NC(C#N)c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C15H11F3N2O/c1-21-11-4-2-3-10(7-11)20-14(8-19)9-5-12(16)15(18)13(17)6-9/h2-7,14,20H,1H3
InChIKeyLSDLZAOBHWSZPW-UHFFFAOYSA-N
XLogP3.79
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile
CID 60990264
2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
CID 54887016
2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
CID 61037824
2-(3-methoxyanilino)-2-(1,3-thiazol-4-yl)acetonitrile
CID 113472182
N-[1-(3,4-difluorophenyl)ethyl]-3-methoxyaniline
CID 43196392
2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 107686148
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
3-ethyl-2-(3-methoxyanilino)pentanenitrile
CID 61318903
2-(3-fluoro-4-methylphenyl)-2-(3-methylanilino)acetonitrile
CID 63648282
2-(3-methoxyanilino)-4-methylpentanenitrile
CID 60990472
2-(3-fluoroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 60990349

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The IUPAC name of 2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile (CID 63075570) is 2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The canonical SMILES for 2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile is COc1cccc(NC(C#N)c2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The InChIKey is LSDLZAOBHWSZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c1-21-11-4-2-3-10(7-11)20-14(8-19)9-5-12(16)15(18)13(17)6-9/h2-7,14,20H,1H3.
What are the key properties of 2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile?
2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile has a molecular weight of 292.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile is sourced from PubChem (CID 63075570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).