2-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C12H14F3NO — CID 66632722

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCC(Cc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C12H14F3NO/c1-2-9(11(16)17)6-8-4-3-5-10(7-8)12(13,14)15/h3-5,7,9H,2,6H2,1H3,(H2,16,17)
InChIKeyIDVMBYSKQWTMQO-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.76
Rot. Bonds4

About 2-[[3-(trifluoromethyl)phenyl]methyl]butanamide

2-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 66632722) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID66632722
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCC(Cc1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C12H14F3NO/c1-2-9(11(16)17)6-8-4-3-5-10(7-8)12(13,14)15/h3-5,7,9H,2,6H2,1H3,(H2,16,17)
InChIKeyIDVMBYSKQWTMQO-UHFFFAOYSA-N
XLogP2.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
2-(aminomethyl)-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 55034943
2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-ol
CID 66058572
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
CID 82920013
[(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propyl] carbamate;hydrochloride
CID 86694778
2-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111268401
N-[(2R)-1-hydroxybutan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 103919761
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 55095731

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 66632722) is 2-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]butanamide is CCC(Cc1cccc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is IDVMBYSKQWTMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-2-9(11(16)17)6-8-4-3-5-10(7-8)12(13,14)15/h3-5,7,9H,2,6H2,1H3,(H2,16,17).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 245.24 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 66632722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).