4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide

C12H15ClFNO — CID 121014852

IUPAC4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide
SMILESCC(C)(CCl)C(F)C(=O)Nc1ccccc1
InChIInChI=1S/C12H15ClFNO/c1-12(2,8-13)10(14)11(16)15-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,15,16)
InChIKeyLGLMAZNOJCLVMS-UHFFFAOYSA-N
MW243.71 g/mol
LogP3.23
Rot. Bonds4

About 4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide

4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide (PubChem CID 121014852) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide
PubChem CID121014852
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide
SMILESCC(C)(CCl)C(F)C(=O)Nc1ccccc1
InChIInChI=1S/C12H15ClFNO/c1-12(2,8-13)10(14)11(16)15-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,15,16)
InChIKeyLGLMAZNOJCLVMS-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4,4-dimethyl-3-oxo-N-phenylpentanamide
CID 10399263
4-chloro-2-methyl-3-oxo-N-phenylbutanamide
CID 21287643
(2S)-2,4-dichloro-3-oxo-N-phenylbutanamide
CID 98058305
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea
CID 4056614
(2R)-2-chloro-3-oxo-N-phenylbutanamide
CID 737830
(2S)-2-(2,2-dimethylpropylsulfonyl)-N-phenylpropanamide
CID 125141054
(2R)-2-amino-N-phenylpropanamide
CID 10607114
2-[(2-amino-2-methylpropanoyl)amino]-4-methyl-N-phenylpentanamide
CID 67891223
(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
CID 88902411
2,4-diacetyl-N,N'-diphenylpentanediamide
CID 5218868
3,3-difluoro-N-phenylbutanamide
CID 131059355
3-chloro-2-methyl-2-phenoxy-N-phenylpropanamide
CID 70262105

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide?
The IUPAC name of 4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide (CID 121014852) is 4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide.
What is the SMILES notation for 4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide?
The canonical SMILES for 4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide is CC(C)(CCl)C(F)C(=O)Nc1ccccc1.
What is the InChIKey of 4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide?
The InChIKey is LGLMAZNOJCLVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-12(2,8-13)10(14)11(16)15-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide?
4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide has a molecular weight of 243.71 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide is sourced from PubChem (CID 121014852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).