(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride

C12H16Cl2FNO — CID 171241068

IUPAC(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc(F)cc1Cl)C1CCOCC1
InChIInChI=1S/C12H15ClFNO.ClH/c13-11-7-9(14)1-2-10(11)12(15)8-3-5-16-6-4-8;/h1-2,7-8,12H,3-6,15H2;1H/t12-;/m0./s1
InChIKeyOVYCJSWAQIAEDH-YDALLXLXSA-N
MW280.17 g/mol
LogP3.33
Rot. Bonds2

About (S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride

(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171241068) has the molecular formula C12H16Cl2FNO and a molecular weight of 280.17 g/mol. Its IUPAC name is (S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171241068
Molecular FormulaC12H16Cl2FNO
Molecular Weight280.17 g/mol
Exact Mass279.06
IUPAC Name(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc(F)cc1Cl)C1CCOCC1
InChIInChI=1S/C12H15ClFNO.ClH/c13-11-7-9(14)1-2-10(11)12(15)8-3-5-16-6-4-8;/h1-2,7-8,12H,3-6,15H2;1H/t12-;/m0./s1
InChIKeyOVYCJSWAQIAEDH-YDALLXLXSA-N
XLogP3.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(2,4-dichlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171250540
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
(R)-(3-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171249497
(R)-(3-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131479406
(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257309
(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79909221
(R)-cyclopropyl-(2,4-dichlorophenyl)methanamine;hydrochloride
CID 171212549
(S)-(3-chloro-4-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239096
(S)-(4-bromo-2-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239339
(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine
CID 171241629
(S)-(2-chloro-5-fluorophenyl)-cyclopentylmethanamine
CID 131512229
(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257336

Frequently Asked Questions

What is the IUPAC name of (S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride (CID 171241068) is (S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride is Cl.N[C@H](c1ccc(F)cc1Cl)C1CCOCC1.
What is the InChIKey of (S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is OVYCJSWAQIAEDH-YDALLXLXSA-N. The full InChI is InChI=1S/C12H15ClFNO.ClH/c13-11-7-9(14)1-2-10(11)12(15)8-3-5-16-6-4-8;/h1-2,7-8,12H,3-6,15H2;1H/t12-;/m0./s1.
What are the key properties of (S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 280.17 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171241068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).