1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one

C14H17ClFNO — CID 148692732

IUPAC1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)C/N=C/c1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFNO/c1-14(2,3)7-12(18)9-17-8-10-4-5-11(16)6-13(10)15/h4-6,8H,7,9H2,1-3H3/b17-8+
InChIKeyNTUOWEFIVNMUNH-CAOOACKPSA-N
MW269.75 g/mol
LogP3.90
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one

1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one (PubChem CID 148692732) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one
PubChem CID148692732
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)C/N=C/c1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFNO/c1-14(2,3)7-12(18)9-17-8-10-4-5-11(16)6-13(10)15/h4-6,8H,7,9H2,1-3H3/b17-8+
InChIKeyNTUOWEFIVNMUNH-CAOOACKPSA-N
XLogP3.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one
CID 146009446
1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one
CID 114347218
1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
CID 63034237
5-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 64715292
propyl 3-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]oxypropanoate
CID 173365386
N-[(2-chloro-4-fluorophenyl)methylideneamino]-2-methylbenzamide
CID 4980851
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 90138967
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid
CID 150662250
1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 63410452
3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611484
3-(2-chloro-4-fluorophenyl)-N-methylprop-2-en-1-amine
CID 169473168

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one (CID 148692732) is 1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one is CC(C)(C)CC(=O)C/N=C/c1ccc(F)cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one?
The InChIKey is NTUOWEFIVNMUNH-CAOOACKPSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-14(2,3)7-12(18)9-17-8-10-4-5-11(16)6-13(10)15/h4-6,8H,7,9H2,1-3H3/b17-8+.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one?
1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one has a molecular weight of 269.75 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methylideneamino]-4,4-dimethylpentan-2-one is sourced from PubChem (CID 148692732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).