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

C12H15ClFNO — CID 131292483

IUPAC(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1ccc(Cl)c(F)c1)C1CCOCC1
InChIInChI=1S/C12H15ClFNO/c13-10-2-1-9(7-11(10)14)12(15)8-3-5-16-6-4-8/h1-2,7-8,12H,3-6,15H2/t12-/m0/s1
InChIKeyBBLFEVHFXXSDFO-LBPRGKRZSA-N
MW243.71 g/mol
LogP2.91
Rot. Bonds2

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

(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine (PubChem CID 131292483) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is (S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
PubChem CID131292483
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1ccc(Cl)c(F)c1)C1CCOCC1
InChIInChI=1S/C12H15ClFNO/c13-10-2-1-9(7-11(10)14)12(15)8-3-5-16-6-4-8/h1-2,7-8,12H,3-6,15H2/t12-/m0/s1
InChIKeyBBLFEVHFXXSDFO-LBPRGKRZSA-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

(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152
(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187
(R)-(4-chloro-3-fluorophenyl)-cyclobutylmethanamine;hydrochloride
CID 171209453
(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine
CID 107996101
(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine
CID 131582096
(R)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247844
(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
CID 171249564
(3-chloro-4-iodophenyl)-(oxan-4-yl)methanamine
CID 103215273
(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
CID 62906702
(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777
(R)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891776
(4-chloro-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 107994506

Frequently Asked Questions

What is the IUPAC name of (S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine (CID 131292483) is (S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine is N[C@H](c1ccc(Cl)c(F)c1)C1CCOCC1.
What is the InChIKey of (S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine?
The InChIKey is BBLFEVHFXXSDFO-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15ClFNO/c13-10-2-1-9(7-11(10)14)12(15)8-3-5-16-6-4-8/h1-2,7-8,12H,3-6,15H2/t12-/m0/s1.
What are the key properties of (S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine?
(S)-(4-chloro-3-fluorophenyl)-(oxan-4-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 (S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 131292483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).