1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol

C13H17ClFNO — CID 121280886

IUPAC1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol
SMILESN[C@@H](c1cccc(Cl)c1)C1(O)CCC(F)CC1
InChIInChI=1S/C13H17ClFNO/c14-10-3-1-2-9(8-10)12(16)13(17)6-4-11(15)5-7-13/h1-3,8,11-12,17H,4-7,16H2/t11?,12-,13?/m0/s1
InChIKeyOEHBNQQIMPANGX-CPCZMJQVSA-N
MW257.74 g/mol
LogP2.98
Rot. Bonds2

About 1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol

1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol (PubChem CID 121280886) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol.

Molecular Properties

Compound Name1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol
PubChem CID121280886
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol
SMILESN[C@@H](c1cccc(Cl)c1)C1(O)CCC(F)CC1
InChIInChI=1S/C13H17ClFNO/c14-10-3-1-2-9(8-10)12(16)13(17)6-4-11(15)5-7-13/h1-3,8,11-12,17H,4-7,16H2/t11?,12-,13?/m0/s1
InChIKeyOEHBNQQIMPANGX-CPCZMJQVSA-N
XLogP2.98
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol?
The IUPAC name of 1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol (CID 121280886) is 1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol.
What is the SMILES notation for 1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol?
The canonical SMILES for 1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol is N[C@@H](c1cccc(Cl)c1)C1(O)CCC(F)CC1.
What is the InChIKey of 1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol?
The InChIKey is OEHBNQQIMPANGX-CPCZMJQVSA-N. The full InChI is InChI=1S/C13H17ClFNO/c14-10-3-1-2-9(8-10)12(16)13(17)6-4-11(15)5-7-13/h1-3,8,11-12,17H,4-7,16H2/t11?,12-,13?/m0/s1.
What are the key properties of 1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol?
1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol has a molecular weight of 257.74 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol is sourced from PubChem (CID 121280886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).