(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine

C12H15ClFNO — CID 107996101

IUPAC(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine
SMILESNC(c1ccc(Cl)c(F)c1)C1CCCOC1
InChIInChI=1S/C12H15ClFNO/c13-10-4-3-8(6-11(10)14)12(15)9-2-1-5-16-7-9/h3-4,6,9,12H,1-2,5,7,15H2
InChIKeyLRRIVWMLQJDFLJ-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.91
Rot. Bonds2

About (4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine

(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine (PubChem CID 107996101) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine
PubChem CID107996101
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine
SMILESNC(c1ccc(Cl)c(F)c1)C1CCCOC1
InChIInChI=1S/C12H15ClFNO/c13-10-4-3-8(6-11(10)14)12(15)9-2-1-5-16-7-9/h3-4,6,9,12H,1-2,5,7,15H2
InChIKeyLRRIVWMLQJDFLJ-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
CID 131292483
(R)-(4-chloro-3-fluorophenyl)-cyclobutylmethanamine;hydrochloride
CID 171209453
(3,4-dichlorophenyl)-(oxolan-3-yl)methanamine
CID 61273204
N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107996097
(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 107994506
(3-fluoro-5-methylphenyl)-(oxan-3-yl)methanamine
CID 79703753
(4-chloro-3-fluorophenyl)-(3,5-dimethylcyclohexyl)methanamine
CID 107993524
(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152
(4-chloro-3-fluorophenyl)-(3,4-dimethylcyclohexyl)methanamine
CID 114025177
(3,5-dibromophenyl)-(oxan-3-yl)methanamine
CID 107978057
(3-chloro-4-fluorophenyl)-cyclohexylmethanamine
CID 63093302
(1R,2S)-2-amino-2-(4-chloro-3-fluorophenyl)-1-cyclohexylethanol
CID 171161318

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine?
The IUPAC name of (4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine (CID 107996101) is (4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine?
The canonical SMILES for (4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine is NC(c1ccc(Cl)c(F)c1)C1CCCOC1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine?
The InChIKey is LRRIVWMLQJDFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c13-10-4-3-8(6-11(10)14)12(15)9-2-1-5-16-7-9/h3-4,6,9,12H,1-2,5,7,15H2.
What are the key properties of (4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine?
(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine has a molecular weight of 243.71 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine is sourced from PubChem (CID 107996101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).