N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine

C18H27ClFN — CID 107889433

IUPACN-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C18H27ClFN/c1-4-21-12-14-7-8-18(2,3)11-15(14)9-13-5-6-16(19)17(20)10-13/h5-6,10,14-15,21H,4,7-9,11-12H2,1-3H3
InChIKeyUJPWVBZVQCRDOW-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.07
Rot. Bonds5

About N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine

N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine (PubChem CID 107889433) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
PubChem CID107889433
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C18H27ClFN/c1-4-21-12-14-7-8-18(2,3)11-15(14)9-13-5-6-16(19)17(20)10-13/h5-6,10,14-15,21H,4,7-9,11-12H2,1-3H3
InChIKeyUJPWVBZVQCRDOW-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 102621866
N-[[2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 107889369
N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 81022700
N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 107311097
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cycloheptyl]methyl]ethanamine
CID 103042344
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine
CID 103042349
N-[[2-(3,4-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 81030415
N-[[2-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
CID 81023802
N-[[2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine
CID 107889373
N-[[2-(3,5-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 81030132
1-[2-[(2,5-difluorophenyl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine
CID 81031224
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103042336

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine (CID 107889433) is N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine is CCNCC1CCC(C)(C)CC1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
The InChIKey is UJPWVBZVQCRDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-4-21-12-14-7-8-18(2,3)11-15(14)9-13-5-6-16(19)17(20)10-13/h5-6,10,14-15,21H,4,7-9,11-12H2,1-3H3.
What are the key properties of N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine has a molecular weight of 311.87 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine is sourced from PubChem (CID 107889433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).