[1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine

C13H16ClF2NO — CID 117441379

IUPAC[1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine
SMILESCOc1c(C2(CN)CCCC2)cc(Cl)c(F)c1F
InChIInChI=1S/C13H16ClF2NO/c1-18-12-8(6-9(14)10(15)11(12)16)13(7-17)4-2-3-5-13/h6H,2-5,7,17H2,1H3
InChIKeyUSIZWMKYJMNEDR-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.40
Rot. Bonds3

About [1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine

[1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine (PubChem CID 117441379) 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)cyclopentyl]methanamine.

Molecular Properties

Compound Name[1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine
PubChem CID117441379
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name[1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine
SMILESCOc1c(C2(CN)CCCC2)cc(Cl)c(F)c1F
InChIInChI=1S/C13H16ClF2NO/c1-18-12-8(6-9(14)10(15)11(12)16)13(7-17)4-2-3-5-13/h6H,2-5,7,17H2,1H3
InChIKeyUSIZWMKYJMNEDR-UHFFFAOYSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.40
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-2,4-difluoro-3-methoxyphenyl)cyclopropyl]methanamine
CID 117372344
1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine
CID 117441374
[1-(3,4,5-trifluoro-2-methoxyphenyl)cyclopropyl]methanamine
CID 84794179
[1-(4,5-difluoro-2,3-dimethoxyphenyl)cyclohexyl]methanamine
CID 117459551
[1-(5-chloro-3-methoxy-2,4-dimethylphenyl)cyclohexyl]methanamine
CID 117452765
[1-(5-chloro-4-fluoro-2-methoxyphenyl)cyclohexyl]methanamine
CID 117432368
[1-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)cyclopentyl]methanamine
CID 117479564
[1-[5-chloro-2,3-difluoro-4-(methoxymethyl)phenyl]cyclopentyl]methanamine
CID 117468012
[1-(4-chloro-2,3-dimethoxyphenyl)cyclohexyl]methanamine
CID 117456510
[1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117451462
[1-(3-chloro-2-methoxyphenyl)cyclohexyl]methanamine
CID 117387762
[1-(3-chloro-2-fluoro-5-methoxyphenyl)cyclopropyl]methanamine
CID 117331514

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine?
The IUPAC name of [1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine (CID 117441379) is [1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine.
What is the SMILES notation for [1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine?
The canonical SMILES for [1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine is COc1c(C2(CN)CCCC2)cc(Cl)c(F)c1F.
What is the InChIKey of [1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine?
The InChIKey is USIZWMKYJMNEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-18-12-8(6-9(14)10(15)11(12)16)13(7-17)4-2-3-5-13/h6H,2-5,7,17H2,1H3.
What are the key properties of [1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine?
[1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclopentyl]methanamine has a molecular weight of 275.73 g/mol, XLogP of 3.40, 3 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)cyclopentyl]methanamine is sourced from PubChem (CID 117441379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).