1-[4-(trifluoromethyl)anilino]pentan-3-one

C12H14F3NO — CID 154015684

IUPAC1-[4-(trifluoromethyl)anilino]pentan-3-one
SMILESCCC(=O)CCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-2-11(17)7-8-16-10-5-3-9(4-6-10)12(13,14)15/h3-6,16H,2,7-8H2,1H3
InChIKeyGHOOJDMKRGHLDM-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-(trifluoromethyl)anilino]pentan-3-one

1-[4-(trifluoromethyl)anilino]pentan-3-one (PubChem CID 154015684) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)anilino]pentan-3-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)anilino]pentan-3-one
PubChem CID154015684
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name1-[4-(trifluoromethyl)anilino]pentan-3-one
SMILESCCC(=O)CCNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-2-11(17)7-8-16-10-5-3-9(4-6-10)12(13,14)15/h3-6,16H,2,7-8H2,1H3
InChIKeyGHOOJDMKRGHLDM-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
N-methyl-3-[4-(trifluoromethyl)anilino]propanamide
CID 62326575
N-(3-methylbut-3-enyl)-4-(trifluoromethyl)aniline
CID 114471916
N-propyl-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]aniline
CID 134216743
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
N-(2-methoxyphenyl)-3-[4-(trifluoromethyl)anilino]propanamide
CID 109039356
3-[4-(trifluoromethyl)anilino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 109040860
1-phenyl-5-[4-(trifluoromethyl)anilino]pentan-1-one
CID 177394657
N-[4-(2-methoxyethylamino)phenyl]-4-(trifluoromethyl)benzamide
CID 112980946
2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 65224223
3-(4-tert-butylanilino)-N,N-dimethylpropanamide
CID 54879290
N-ethyl-2-[4-(trifluoromethyl)anilino]ethanesulfonamide
CID 106338529

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)anilino]pentan-3-one?
The IUPAC name of 1-[4-(trifluoromethyl)anilino]pentan-3-one (CID 154015684) is 1-[4-(trifluoromethyl)anilino]pentan-3-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)anilino]pentan-3-one?
The canonical SMILES for 1-[4-(trifluoromethyl)anilino]pentan-3-one is CCC(=O)CCNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)anilino]pentan-3-one?
The InChIKey is GHOOJDMKRGHLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-2-11(17)7-8-16-10-5-3-9(4-6-10)12(13,14)15/h3-6,16H,2,7-8H2,1H3.
What are the key properties of 1-[4-(trifluoromethyl)anilino]pentan-3-one?
1-[4-(trifluoromethyl)anilino]pentan-3-one has a molecular weight of 245.24 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)anilino]pentan-3-one is sourced from PubChem (CID 154015684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).