(S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine

C12H15ClFNO — CID 131582090

IUPAC(S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1cc(F)cc(Cl)c1)C1CCOCC1
InChIInChI=1S/C12H15ClFNO/c13-10-5-9(6-11(14)7-10)12(15)8-1-3-16-4-2-8/h5-8,12H,1-4,15H2/t12-/m0/s1
InChIKeyOYYLMKMJZZFCIT-LBPRGKRZSA-N
MW243.71 g/mol
LogP2.91
Rot. Bonds2

About (S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine

(S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine (PubChem CID 131582090) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is (S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine
PubChem CID131582090
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name(S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1cc(F)cc(Cl)c1)C1CCOCC1
InChIInChI=1S/C12H15ClFNO/c13-10-5-9(6-11(14)7-10)12(15)8-1-3-16-4-2-8/h5-8,12H,1-4,15H2/t12-/m0/s1
InChIKeyOYYLMKMJZZFCIT-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)-(3,5-dichlorophenyl)-(oxan-4-yl)methanamine
CID 131424758
(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152
(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239392
(S)-(3-fluorophenyl)-(oxan-4-yl)methanamine
CID 95255362
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
cyclopropyl-(3,5-difluorophenyl)methanamine
CID 62789483
(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777
(R)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891776
(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
CID 131292483
(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187
[3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 118086233
cyclohexyl-(3,5-dichlorophenyl)methanamine
CID 114981427

Frequently Asked Questions

What is the IUPAC name of (S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine (CID 131582090) is (S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine is N[C@H](c1cc(F)cc(Cl)c1)C1CCOCC1.
What is the InChIKey of (S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine?
The InChIKey is OYYLMKMJZZFCIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15ClFNO/c13-10-5-9(6-11(14)7-10)12(15)8-1-3-16-4-2-8/h5-8,12H,1-4,15H2/t12-/m0/s1.
What are the key properties of (S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine?
(S)-(3-chloro-5-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)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 131582090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).