3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide

C12H14BrF3N2O — CID 120873823

IUPAC3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(N)CC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O/c1-7(17)4-11(19)18-6-8-2-3-9(13)5-10(8)12(14,15)16/h2-3,5,7H,4,6,17H2,1H3,(H,18,19)
InChIKeyNOCVKTAUFNZXSR-UHFFFAOYSA-N
MW339.16 g/mol
LogP2.82
Rot. Bonds4

About 3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide

3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 120873823) has the molecular formula C12H14BrF3N2O and a molecular weight of 339.16 g/mol. Its IUPAC name is 3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID120873823
Molecular FormulaC12H14BrF3N2O
Molecular Weight339.16 g/mol
Exact Mass338.02
IUPAC Name3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(N)CC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O/c1-7(17)4-11(19)18-6-8-2-3-9(13)5-10(8)12(14,15)16/h2-3,5,7H,4,6,17H2,1H3,(H,18,19)
InChIKeyNOCVKTAUFNZXSR-UHFFFAOYSA-N
XLogP2.82
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119768894
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,6-diethyl-7,7-dimethyloctanamide
CID 134421058
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 71967369
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119766532
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 67195679
3-amino-N-[(2,4-difluorophenyl)methyl]butanamide;hydrochloride
CID 119708041
N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107333127
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119745625
3-amino-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 115154234
(2R)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]propanamide
CID 54995593
3-amino-N-[(2-fluorophenyl)methyl]butanamide;hydrochloride
CID 119679706
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 61178655

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide (CID 120873823) is 3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide is CC(N)CC(=O)NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is NOCVKTAUFNZXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O/c1-7(17)4-11(19)18-6-8-2-3-9(13)5-10(8)12(14,15)16/h2-3,5,7H,4,6,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide?
3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 339.16 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 120873823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).