1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine

C12H14ClF2NO — CID 117409102

IUPAC1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine
SMILESCOc1c(Cl)cc(C2(C(C)N)CC2)c(F)c1F
InChIInChI=1S/C12H14ClF2NO/c1-6(16)12(3-4-12)7-5-8(13)11(17-2)10(15)9(7)14/h5-6H,3-4,16H2,1-2H3
InChIKeyNDCAKIGRDFIAQX-UHFFFAOYSA-N
MW261.70 g/mol
LogP3.01
Rot. Bonds3

About 1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine

1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine (PubChem CID 117409102) has the molecular formula C12H14ClF2NO and a molecular weight of 261.70 g/mol. Its IUPAC name is 1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine
PubChem CID117409102
Molecular FormulaC12H14ClF2NO
Molecular Weight261.70 g/mol
Exact Mass261.07
IUPAC Name1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine
SMILESCOc1c(Cl)cc(C2(C(C)N)CC2)c(F)c1F
InChIInChI=1S/C12H14ClF2NO/c1-6(16)12(3-4-12)7-5-8(13)11(17-2)10(15)9(7)14/h5-6H,3-4,16H2,1-2H3
InChIKeyNDCAKIGRDFIAQX-UHFFFAOYSA-N
XLogP3.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4,5-trifluoro-2-methoxyphenyl)cyclopropyl]ethanamine
CID 117364491
1-[1-(5-chloro-4-fluoro-2-methoxyphenyl)cyclopropyl]ethanamine
CID 117361282
6-[1-(1-aminoethyl)cyclopropyl]-4-chloro-2-methoxy-3-methylphenol
CID 117392662
1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117411320
6-[1-(1-aminoethyl)cyclopropyl]-3-chloro-2-methoxyphenol
CID 117356185
1-[1-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclopropyl]ethanamine
CID 117382009
1-[1-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]cyclopropyl]ethanamine
CID 117355040
3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol
CID 117403514
1-[1-[3-fluoro-2-methoxy-5-(methoxymethyl)phenyl]cyclopropyl]ethanamine
CID 117386287
5-[1-(1-aminoethyl)cyclopropyl]-3-fluoro-2-methoxyphenol
CID 117323547
1-[1-(2,3-difluoro-5-methylphenyl)cyclopropyl]ethanamine
CID 117301565
2-[1-(1-aminoethyl)cyclopropyl]-6-chloro-4-fluorophenol
CID 117331542

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine?
The IUPAC name of 1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine (CID 117409102) is 1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine is COc1c(Cl)cc(C2(C(C)N)CC2)c(F)c1F.
What is the InChIKey of 1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine?
The InChIKey is NDCAKIGRDFIAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO/c1-6(16)12(3-4-12)7-5-8(13)11(17-2)10(15)9(7)14/h5-6H,3-4,16H2,1-2H3.
What are the key properties of 1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine?
1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine has a molecular weight of 261.70 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine is sourced from PubChem (CID 117409102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).