1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine

C13H16ClF2NO — CID 117441374

IUPAC1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine
SMILESCOc1c(C2(N)CCCCC2)cc(Cl)c(F)c1F
InChIInChI=1S/C13H16ClF2NO/c1-18-12-8(7-9(14)10(15)11(12)16)13(17)5-3-2-4-6-13/h7H,2-6,17H2,1H3
InChIKeyBEIFVODXKXTKFN-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.74
Rot. Bonds2

About 1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine

1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine (PubChem CID 117441374) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is 1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine
PubChem CID117441374
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine
SMILESCOc1c(C2(N)CCCCC2)cc(Cl)c(F)c1F
InChIInChI=1S/C13H16ClF2NO/c1-18-12-8(7-9(14)10(15)11(12)16)13(17)5-3-2-4-6-13/h7H,2-6,17H2,1H3
InChIKeyBEIFVODXKXTKFN-UHFFFAOYSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)cyclobutan-1-amine
CID 117403471
[1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine
CID 117441379
3-(1-aminocyclohexyl)-5-chloro-4-fluoro-2-methoxyphenol
CID 117437080
1-(3-chloro-2-fluoro-4,5-dimethoxyphenyl)cyclopentan-1-amine
CID 117437091
3-(1-aminocyclohexyl)-2-fluoro-6-methoxy-5-methylphenol
CID 117386077
1-(3-chloro-5-fluoro-2,4-dimethoxyphenyl)cyclopropan-1-amine
CID 84802916
1-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)cyclohexan-1-amine
CID 117449191
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
1-(4,5-difluoro-2,3-dimethoxyphenyl)cyclopropan-1-amine
CID 84792591
1-(5-chloro-2-methoxy-3-methylphenyl)cyclobutan-1-amine
CID 117324614
1-(4-bromo-3,5-difluoro-2-methoxyphenyl)cyclopropan-1-amine
CID 84811248
1-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)cyclopentan-1-amine
CID 117486628

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine?
The IUPAC name of 1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine (CID 117441374) is 1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine.
What is the SMILES notation for 1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine?
The canonical SMILES for 1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine is COc1c(C2(N)CCCCC2)cc(Cl)c(F)c1F.
What is the InChIKey of 1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine?
The InChIKey is BEIFVODXKXTKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-18-12-8(7-9(14)10(15)11(12)16)13(17)5-3-2-4-6-13/h7H,2-6,17H2,1H3.
What are the key properties of 1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine?
1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine has a molecular weight of 275.73 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine is sourced from PubChem (CID 117441374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).