(S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine

C13H16Cl2FN — CID 171235278

IUPAC(S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine
SMILESN[C@H](c1c(Cl)ccc(Cl)c1F)C1CCCCC1
InChIInChI=1S/C13H16Cl2FN/c14-9-6-7-10(15)12(16)11(9)13(17)8-4-2-1-3-5-8/h6-8,13H,1-5,17H2/t13-/m0/s1
InChIKeyUJQHXSASQXXMCD-ZDUSSCGKSA-N
MW276.18 g/mol
LogP4.71
Rot. Bonds2

About (S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine

(S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine (PubChem CID 171235278) has the molecular formula C13H16Cl2FN and a molecular weight of 276.18 g/mol. Its IUPAC name is (S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine.

Molecular Properties

Compound Name(S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine
PubChem CID171235278
Molecular FormulaC13H16Cl2FN
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC Name(S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine
SMILESN[C@H](c1c(Cl)ccc(Cl)c1F)C1CCCCC1
InChIInChI=1S/C13H16Cl2FN/c14-9-6-7-10(15)12(16)11(9)13(17)8-4-2-1-3-5-8/h6-8,13H,1-5,17H2/t13-/m0/s1
InChIKeyUJQHXSASQXXMCD-ZDUSSCGKSA-N
XLogP4.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(R)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine
CID 171215645
(S)-(6-chloro-2-fluoro-3-methylphenyl)-cyclohexylmethanamine;hydrochloride
CID 171228747
(R)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopentylmethanamine;hydrochloride
CID 171209273
(R)-cyclopentyl-(2,6-dichlorophenyl)methanamine
CID 171197935
(S)-cyclobutyl-(2,3,6-trichlorophenyl)methanamine;hydrochloride
CID 171232393
(S)-cyclobutyl-(2,6-dichlorophenyl)methanamine
CID 130683085
(R)-(3-chloro-2-fluorophenyl)-cyclopentylmethanamine;hydrochloride
CID 171209319
(3-chloro-4-fluorophenyl)-cyclohexylmethanamine
CID 63093302
(S)-[2-chloro-6-(trifluoromethyl)phenyl]-cyclohexylmethanamine
CID 171227177
(S)-cyclohexyl-(2,3,5,6-tetrafluorophenyl)methanamine
CID 171230086
cycloheptyl-(2,6-difluorophenyl)methanamine
CID 65399556
(S)-(2-chloro-5-fluorophenyl)-cyclopentylmethanamine
CID 131512229

Frequently Asked Questions

What is the IUPAC name of (S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine?
The IUPAC name of (S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine (CID 171235278) is (S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine.
What is the SMILES notation for (S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine?
The canonical SMILES for (S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine is N[C@H](c1c(Cl)ccc(Cl)c1F)C1CCCCC1.
What is the InChIKey of (S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine?
The InChIKey is UJQHXSASQXXMCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16Cl2FN/c14-9-6-7-10(15)12(16)11(9)13(17)8-4-2-1-3-5-8/h6-8,13H,1-5,17H2/t13-/m0/s1.
What are the key properties of (S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine?
(S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine has a molecular weight of 276.18 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclohexyl-(3,6-dichloro-2-fluorophenyl)methanamine is sourced from PubChem (CID 171235278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).