trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol

C20H31ClFNO — CID 70377147

IUPACtrans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol
SMILESCCCN(CCC)C[C@H]1CCCC[C@]1(O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C20H31ClFNO/c1-3-11-23(12-4-2)15-17-7-5-6-10-20(17,24)14-16-13-18(21)8-9-19(16)22/h8-9,13,17,24H,3-7,10-12,14-15H2,1-2H3/t17-,20+/m1/s1
InChIKeyJFIPWTBBFKLISH-XLIONFOSSA-N
MW355.93 g/mol
LogP5.06
Rot. Bonds8

About trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol

trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol (PubChem CID 70377147) has the molecular formula C20H31ClFNO and a molecular weight of 355.93 g/mol. Its IUPAC name is trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol
PubChem CID70377147
Molecular FormulaC20H31ClFNO
Molecular Weight355.93 g/mol
Exact Mass355.21
IUPAC Nametrans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol
SMILESCCCN(CCC)C[C@H]1CCCC[C@]1(O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C20H31ClFNO/c1-3-11-23(12-4-2)15-17-7-5-6-10-20(17,24)14-16-13-18(21)8-9-19(16)22/h8-9,13,17,24H,3-7,10-12,14-15H2,1-2H3/t17-,20+/m1/s1
InChIKeyJFIPWTBBFKLISH-XLIONFOSSA-N
XLogP5.06
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.93
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]-2-ethylcyclohexan-1-ol
CID 65148904
2-[(dimethylamino)methyl]-1-[(2-fluorophenyl)methyl]cyclopentan-1-ol
CID 13458035
1-[(5-chloro-2-fluorophenyl)methyl]-2,4-dimethylcyclohexan-1-ol
CID 103047644
1-[(2,3-difluorophenyl)methyl]-2-ethylcyclohexan-1-ol
CID 65149328
1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylcyclopentan-1-ol
CID 103039179
1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 103047716
2-tert-butyl-1-[(5-chloro-2-methoxyphenyl)methyl]cyclohexan-1-ol
CID 65147543
N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 103049761
N-[[1-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine
CID 103049689
1-[(5-bromo-2-fluorophenyl)methyl]-2-methylcyclopentan-1-ol
CID 65154192
cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid
CID 13233439
N-[(2,5-difluorophenyl)methyl]-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106623577

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol (CID 70377147) is trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol is CCCN(CCC)C[C@H]1CCCC[C@]1(O)Cc1cc(Cl)ccc1F.
What is the InChIKey of trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol?
The InChIKey is JFIPWTBBFKLISH-XLIONFOSSA-N. The full InChI is InChI=1S/C20H31ClFNO/c1-3-11-23(12-4-2)15-17-7-5-6-10-20(17,24)14-16-13-18(21)8-9-19(16)22/h8-9,13,17,24H,3-7,10-12,14-15H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol?
trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol has a molecular weight of 355.93 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[(5-chloro-2-fluorophenyl)methyl]-2-[(dipropylamino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 70377147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).