2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol

C13H17ClFNO — CID 117397913

IUPAC2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol
SMILESNCC1(c2c(O)ccc(Cl)c2F)CCCCC1
InChIInChI=1S/C13H17ClFNO/c14-9-4-5-10(17)11(12(9)15)13(8-16)6-2-1-3-7-13/h4-5,17H,1-3,6-8,16H2
InChIKeyPGDMUANXAPTKLB-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.35
Rot. Bonds2

About 2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol

2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol (PubChem CID 117397913) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol
PubChem CID117397913
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol
SMILESNCC1(c2c(O)ccc(Cl)c2F)CCCCC1
InChIInChI=1S/C13H17ClFNO/c14-9-4-5-10(17)11(12(9)15)13(8-16)6-2-1-3-7-13/h4-5,17H,1-3,6-8,16H2
InChIKeyPGDMUANXAPTKLB-UHFFFAOYSA-N
XLogP3.35
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(3-chloro-2-fluoro-6-methylphenyl)cyclopentyl]methanamine
CID 84801366
3-[1-(aminomethyl)cyclopropyl]-4-chloro-2-fluorophenol
CID 84784370
3-[1-(aminomethyl)cyclobutyl]-4-chlorobenzene-1,2-diol
CID 117327819
2-[1-(aminomethyl)cyclopentyl]-3-chloro-4-methylphenol
CID 84800201
[1-(6-bromo-3-chloro-2-fluorophenyl)cyclopropyl]methanamine
CID 117446810
[1-(4-chloro-2,3,5,6-tetrafluorophenyl)cyclohexyl]methanamine
CID 117113496
5-[1-(aminomethyl)cyclopentyl]-3-chloro-2-fluorophenol
CID 84802259
2-[1-(aminomethyl)cyclopentyl]-4-chloro-3-fluoro-6-methoxyphenol
CID 117437146
2-[1-(aminomethyl)cyclopentyl]-3,4-dimethylphenol
CID 117312988
5-[1-(aminomethyl)cyclopentyl]-2-chlorophenol
CID 84790699
4-[1-(aminomethyl)cyclohexyl]-2-chloro-5-fluorophenol
CID 117397912
[1-(6-chloro-2,3-dimethylphenyl)cyclohexyl]methanamine
CID 117382961

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol (CID 117397913) is 2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol is NCC1(c2c(O)ccc(Cl)c2F)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol?
The InChIKey is PGDMUANXAPTKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c14-9-4-5-10(17)11(12(9)15)13(8-16)6-2-1-3-7-13/h4-5,17H,1-3,6-8,16H2.
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol?
2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol has a molecular weight of 257.74 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-4-chloro-3-fluorophenol is sourced from PubChem (CID 117397913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).