1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol

C23H29ClFNO — CID 10178446

IUPAC1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol
SMILESCN(C)CC1CC(CCc2ccccc2)CCC1(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H29ClFNO/c1-26(2)16-20-14-18(9-8-17-6-4-3-5-7-17)12-13-23(20,27)19-10-11-21(24)22(25)15-19/h3-7,10-11,15,18,20,27H,8-9,12-14,16H2,1-2H3
InChIKeyJTPVYAMGNQACHP-UHFFFAOYSA-N
MW389.94 g/mol
LogP5.28
Rot. Bonds6

About 1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol

1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol (PubChem CID 10178446) has the molecular formula C23H29ClFNO and a molecular weight of 389.94 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol
PubChem CID10178446
Molecular FormulaC23H29ClFNO
Molecular Weight389.94 g/mol
Exact Mass389.19
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol
SMILESCN(C)CC1CC(CCc2ccccc2)CCC1(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H29ClFNO/c1-26(2)16-20-14-18(9-8-17-6-4-3-5-7-17)12-13-23(20,27)19-10-11-21(24)22(25)15-19/h3-7,10-11,15,18,20,27H,8-9,12-14,16H2,1-2H3
InChIKeyJTPVYAMGNQACHP-UHFFFAOYSA-N
XLogP5.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.94
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol (CID 10178446) is 1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol is CN(C)CC1CC(CCc2ccccc2)CCC1(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol?
The InChIKey is JTPVYAMGNQACHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFNO/c1-26(2)16-20-14-18(9-8-17-6-4-3-5-7-17)12-13-23(20,27)19-10-11-21(24)22(25)15-19/h3-7,10-11,15,18,20,27H,8-9,12-14,16H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol?
1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol has a molecular weight of 389.94 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-(2-phenylethyl)cyclohexan-1-ol is sourced from PubChem (CID 10178446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).