(S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride

C12H15Cl2F2NO — CID 171242784

IUPAC(S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1c(F)ccc(F)c1Cl)C1CCOCC1
InChIInChI=1S/C12H14ClF2NO.ClH/c13-11-9(15)2-1-8(14)10(11)12(16)7-3-5-17-6-4-7;/h1-2,7,12H,3-6,16H2;1H/t12-;/m0./s1
InChIKeyIOVNDZYTDDDHMN-YDALLXLXSA-N
MW298.16 g/mol
LogP3.47
Rot. Bonds2

About (S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride

(S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171242784) has the molecular formula C12H15Cl2F2NO and a molecular weight of 298.16 g/mol. Its IUPAC name is (S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171242784
Molecular FormulaC12H15Cl2F2NO
Molecular Weight298.16 g/mol
Exact Mass297.05
IUPAC Name(S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1c(F)ccc(F)c1Cl)C1CCOCC1
InChIInChI=1S/C12H14ClF2NO.ClH/c13-11-9(15)2-1-8(14)10(11)12(16)7-3-5-17-6-4-7;/h1-2,7,12H,3-6,16H2;1H/t12-;/m0./s1
InChIKeyIOVNDZYTDDDHMN-YDALLXLXSA-N
XLogP3.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(S)-(2-chloro-6-fluoro-3-methylphenyl)-(oxan-4-yl)methanamine
CID 171242907
2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol
CID 171256503
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152
(R)-(2,4-dichlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171250540
(R)-(2-chloro-6-fluoro-3-methylphenyl)-cyclopentylmethanamine
CID 171209698
2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride
CID 171244368
(1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171209353
(R)-oxan-4-yl-(2,3,4-trifluorophenyl)methanamine
CID 171248262
(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
CID 131292483
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641

Frequently Asked Questions

What is the IUPAC name of (S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride (CID 171242784) is (S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride is Cl.N[C@H](c1c(F)ccc(F)c1Cl)C1CCOCC1.
What is the InChIKey of (S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is IOVNDZYTDDDHMN-YDALLXLXSA-N. The full InChI is InChI=1S/C12H14ClF2NO.ClH/c13-11-9(15)2-1-8(14)10(11)12(16)7-3-5-17-6-4-7;/h1-2,7,12H,3-6,16H2;1H/t12-;/m0./s1.
What are the key properties of (S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
(S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 298.16 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171242784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).