1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine

C10H13ClFNO — CID 117310383

IUPAC1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine
SMILESCOc1c(F)c(C(C)N)cc(C)c1Cl
InChIInChI=1S/C10H13ClFNO/c1-5-4-7(6(2)13)9(12)10(14-3)8(5)11/h4,6H,13H2,1-3H3
InChIKeyKQJGYACRQZSSIR-UHFFFAOYSA-N
MW217.67 g/mol
LogP2.82
Rot. Bonds2

About 1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine

1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine (PubChem CID 117310383) has the molecular formula C10H13ClFNO and a molecular weight of 217.67 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine
PubChem CID117310383
Molecular FormulaC10H13ClFNO
Molecular Weight217.67 g/mol
Exact Mass217.07
IUPAC Name1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine
SMILESCOc1c(F)c(C(C)N)cc(C)c1Cl
InChIInChI=1S/C10H13ClFNO/c1-5-4-7(6(2)13)9(12)10(14-3)8(5)11/h4,6H,13H2,1-3H3
InChIKeyKQJGYACRQZSSIR-UHFFFAOYSA-N
XLogP2.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.67
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate
CID 117443299
1-(3-chloro-5-fluoro-2,4-dimethoxyphenyl)ethanamine
CID 84796637
4-chloro-2-fluoro-3-methoxy-5-methylbenzonitrile
CID 117288861
1-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]ethanamine
CID 84681000
(E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117331523
(1S)-1-(4-chloro-2-fluoro-5-methylphenyl)ethanamine
CID 55255941
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 59272895
1-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)ethanamine
CID 84683281
1-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 84707984
4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
CID 117432164
1-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]ethanamine
CID 84680949
1-(3-chloro-5-fluoro-2,4-dimethylphenyl)ethanamine
CID 84776597

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine?
The IUPAC name of 1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine (CID 117310383) is 1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine.
What is the SMILES notation for 1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine?
The canonical SMILES for 1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine is COc1c(F)c(C(C)N)cc(C)c1Cl.
What is the InChIKey of 1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine?
The InChIKey is KQJGYACRQZSSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO/c1-5-4-7(6(2)13)9(12)10(14-3)8(5)11/h4,6H,13H2,1-3H3.
What are the key properties of 1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine?
1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine has a molecular weight of 217.67 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine is sourced from PubChem (CID 117310383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).