[4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol

C13H17ClFNO2 — CID 81156337

IUPAC[4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol
SMILESNCC1(C(O)c2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H17ClFNO2/c14-10-7-9(1-2-11(10)15)12(17)13(8-16)3-5-18-6-4-13/h1-2,7,12,17H,3-6,8,16H2
InChIKeyBYRVBELQCIIRLX-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.27
Rot. Bonds3

About [4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol

[4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol (PubChem CID 81156337) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol
PubChem CID81156337
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name[4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol
SMILESNCC1(C(O)c2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H17ClFNO2/c14-10-7-9(1-2-11(10)15)12(17)13(8-16)3-5-18-6-4-13/h1-2,7,12,17H,3-6,8,16H2
InChIKeyBYRVBELQCIIRLX-UHFFFAOYSA-N
XLogP2.27
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(aminomethyl)-3-ethylcyclopentyl]-(3-chloro-4-fluorophenyl)methanol
CID 81157099
[1-(aminomethyl)cyclobutyl]-(3,4-difluorophenyl)methanol
CID 79137860
[1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine
CID 116943859
4-(aminomethyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120927321
(R)-[4-(aminomethyl)oxan-4-yl]-(4-methoxyphenyl)methanol
CID 97035178
[4-(aminomethyl)oxan-4-yl]-(4-propan-2-yloxyphenyl)methanol
CID 79135593
[4-(aminomethyl)oxan-4-yl]-(6-methyl-3-pyridinyl)methanol
CID 104824016
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-fluoro-3-methylphenyl)methanol
CID 79138278
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-chlorophenyl)methanol
CID 79134995
[4-(aminomethyl)oxan-4-yl]-(5-chlorothiophen-2-yl)methanol
CID 79138820
[1-(aminomethyl)cyclobutyl]-(3-bromo-4-chlorophenyl)methanol
CID 83241184
(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol (CID 81156337) is [4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol is NCC1(C(O)c2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol?
The InChIKey is BYRVBELQCIIRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c14-10-7-9(1-2-11(10)15)12(17)13(8-16)3-5-18-6-4-13/h1-2,7,12,17H,3-6,8,16H2.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol?
[4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol has a molecular weight of 273.73 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol is sourced from PubChem (CID 81156337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).