(S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine

C13H17ClFNO — CID 171242907

IUPAC(S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine
SMILESCc1ccc(F)c([C@@H](N)C2CCOCC2)c1Cl
InChIInChI=1S/C13H17ClFNO/c1-8-2-3-10(15)11(12(8)14)13(16)9-4-6-17-7-5-9/h2-3,9,13H,4-7,16H2,1H3/t13-/m0/s1
InChIKeyQJZNECSNSASPBH-ZDUSSCGKSA-N
MW257.74 g/mol
LogP3.21
Rot. Bonds2

About (S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine

(S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine (PubChem CID 171242907) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is (S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine
PubChem CID171242907
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name(S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine
SMILESCc1ccc(F)c([C@@H](N)C2CCOCC2)c1Cl
InChIInChI=1S/C13H17ClFNO/c1-8-2-3-10(15)11(12(8)14)13(16)9-4-6-17-7-5-9/h2-3,9,13H,4-7,16H2,1H3/t13-/m0/s1
InChIKeyQJZNECSNSASPBH-ZDUSSCGKSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(2-chloro-6-fluoro-3-methylphenyl)-cyclopentylmethanamine
CID 171209698
(S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171242784
2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol
CID 171256503
(R)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 55253707
(S)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 130707474
(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine
CID 131582096
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
(R)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247844
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855
(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152
(1S,2R)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclopentylethanol;hydrochloride
CID 171264050
(1R,2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)-1-cyclobutylethanol;hydrochloride
CID 171269724

Frequently Asked Questions

What is the IUPAC name of (S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine (CID 171242907) is (S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine is Cc1ccc(F)c([C@@H](N)C2CCOCC2)c1Cl.
What is the InChIKey of (S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine?
The InChIKey is QJZNECSNSASPBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-8-2-3-10(15)11(12(8)14)13(16)9-4-6-17-7-5-9/h2-3,9,13H,4-7,16H2,1H3/t13-/m0/s1.
What are the key properties of (S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine?
(S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine has a molecular weight of 257.74 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 171242907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).