N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine

C18H27ClFN — CID 102621866

IUPACN-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1Cc1cc(F)ccc1Cl
InChIInChI=1S/C18H27ClFN/c1-4-21-12-13-7-8-18(2,3)11-15(13)9-14-10-16(20)5-6-17(14)19/h5-6,10,13,15,21H,4,7-9,11-12H2,1-3H3
InChIKeyVXQRQBJTTCZORX-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.07
Rot. Bonds5

About N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine

N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine (PubChem CID 102621866) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
PubChem CID102621866
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1Cc1cc(F)ccc1Cl
InChIInChI=1S/C18H27ClFN/c1-4-21-12-13-7-8-18(2,3)11-15(13)9-14-10-16(20)5-6-17(14)19/h5-6,10,13,15,21H,4,7-9,11-12H2,1-3H3
InChIKeyVXQRQBJTTCZORX-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-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine with MolForge

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Related Compounds

N-[[2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 107889433
N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 107311097
1-[2-[(2,5-difluorophenyl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine
CID 81031224
N-[[2-[(2-chloro-5-fluorophenyl)methyl]cyclopentyl]methyl]propan-1-amine
CID 102621837
N-[[2-[(2,4-difluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 81017187
1-[2-[(2-chloro-5-fluorophenyl)methyl]cycloheptyl]-N-methylmethanamine
CID 102621851
N-[[2-[(2-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]cyclopropanamine
CID 81023259
N-[[2-[(3-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 81022700
N-[[2-[(2-chloro-5-fluorophenyl)methyl]cyclopentyl]methyl]propan-2-amine
CID 102621838
N-[[2-(3,5-difluorophenyl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 81030132
3-[(2-chloro-5-fluorophenyl)methyl]-N-ethyl-2-methylcyclopentan-1-amine
CID 102620493
[2-[(2-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 81012625

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine (CID 102621866) is N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine is CCNCC1CCC(C)(C)CC1Cc1cc(F)ccc1Cl.
What is the InChIKey of N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
The InChIKey is VXQRQBJTTCZORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-4-21-12-13-7-8-18(2,3)11-15(13)9-14-10-16(20)5-6-17(14)19/h5-6,10,13,15,21H,4,7-9,11-12H2,1-3H3.
What are the key properties of N-[[2-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
N-[[2-[(2-chloro-5-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-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine is sourced from PubChem (CID 102621866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).