2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile

C10H8BrF3N2 — CID 103366960

IUPAC2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CNc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H8BrF3N2/c11-8-1-3-9(4-2-8)16-6-7(5-15)10(12,13)14/h1-4,7,16H,6H2
InChIKeyRBDURTJUHMIMJP-UHFFFAOYSA-N
MW293.09 g/mol
LogP3.56
Rot. Bonds3

About 2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile

2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103366960) has the molecular formula C10H8BrF3N2 and a molecular weight of 293.09 g/mol. Its IUPAC name is 2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103366960
Molecular FormulaC10H8BrF3N2
Molecular Weight293.09 g/mol
Exact Mass291.98
IUPAC Name2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CNc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H8BrF3N2/c11-8-1-3-9(4-2-8)16-6-7(5-15)10(12,13)14/h1-4,7,16H,6H2
InChIKeyRBDURTJUHMIMJP-UHFFFAOYSA-N
XLogP3.56
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367269
2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367352
3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile
CID 103366982
2-[(2,5-dichloroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366885
3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile
CID 103366917
2-[(2,4-dichloroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366905
2-[(2,6-dichloro-4-fluoroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367490
(2S)-1-(4-bromoanilino)propan-2-ol
CID 39247732
2-(4-bromoanilino)-3,3-dimethylbutanenitrile
CID 61326619
3,3,3-trifluoro-2-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]propanenitrile
CID 103366909
4-bromo-N-(2-methylbutyl)aniline
CID 43201294
N-[4-(4-bromophenyl)-2-(trifluoromethyl)but-3-ynyl]hydroxylamine
CID 141357256

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile (CID 103366960) is 2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile is N#CC(CNc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is RBDURTJUHMIMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2/c11-8-1-3-9(4-2-8)16-6-7(5-15)10(12,13)14/h1-4,7,16H,6H2.
What are the key properties of 2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile?
2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 293.09 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103366960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).