3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one

C10H11ClFNO2 — CID 117335331

IUPAC3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one
SMILESCOc1c(C(=O)CCN)ccc(F)c1Cl
InChIInChI=1S/C10H11ClFNO2/c1-15-10-6(8(14)4-5-13)2-3-7(12)9(10)11/h2-3H,4-5,13H2,1H3
InChIKeyCRAHUCZCJKJRFZ-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.02
Rot. Bonds4

About 3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one

3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one (PubChem CID 117335331) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one
PubChem CID117335331
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one
SMILESCOc1c(C(=O)CCN)ccc(F)c1Cl
InChIInChI=1S/C10H11ClFNO2/c1-15-10-6(8(14)4-5-13)2-3-7(12)9(10)11/h2-3H,4-5,13H2,1H3
InChIKeyCRAHUCZCJKJRFZ-UHFFFAOYSA-N
XLogP2.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-fluoro-2,3-dimethoxyphenyl)propan-1-one
CID 117326576
3-amino-1-(2,3-dimethoxy-4-methylphenyl)propan-1-one
CID 117319773
3-amino-1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-one
CID 84794927
3-amino-1-(3,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82296158
3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one
CID 117356323
2-chloro-4-fluoro-3-methoxybenzamide
CID 163198226
3-amino-1-(2-bromo-3,4-dimethoxyphenyl)propan-1-one
CID 117464809
1-(3-fluoro-2-methoxyphenyl)butan-1-one
CID 66969417
3-amino-1-(3-bromo-2-fluoro-4-methoxyphenyl)propan-1-one
CID 117441624
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
3-amino-1-(5-ethyl-3-fluoro-2-methoxyphenyl)propan-1-one
CID 117323328
4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
CID 117369147

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one (CID 117335331) is 3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one is COc1c(C(=O)CCN)ccc(F)c1Cl.
What is the InChIKey of 3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one?
The InChIKey is CRAHUCZCJKJRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c1-15-10-6(8(14)4-5-13)2-3-7(12)9(10)11/h2-3H,4-5,13H2,1H3.
What are the key properties of 3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one?
3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one has a molecular weight of 231.65 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 117335331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).