N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine

C16H23ClFN — CID 81027639

IUPACN-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1c1ccc(Cl)cc1F
InChIInChI=1S/C16H23ClFN/c1-2-9-19-11-12-5-3-4-6-14(12)15-8-7-13(17)10-16(15)18/h7-8,10,12,14,19H,2-6,9,11H2,1H3
InChIKeyKPAFPMIDBKCPDP-UHFFFAOYSA-N
MW283.82 g/mol
LogP4.75
Rot. Bonds5

About N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine

N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine (PubChem CID 81027639) has the molecular formula C16H23ClFN and a molecular weight of 283.82 g/mol. Its IUPAC name is N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine
PubChem CID81027639
Molecular FormulaC16H23ClFN
Molecular Weight283.82 g/mol
Exact Mass283.15
IUPAC NameN-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1c1ccc(Cl)cc1F
InChIInChI=1S/C16H23ClFN/c1-2-9-19-11-12-5-3-4-6-14(12)15-8-7-13(17)10-16(15)18/h7-8,10,12,14,19H,2-6,9,11H2,1H3
InChIKeyKPAFPMIDBKCPDP-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]-2-methylpropan-2-amine
CID 81024708
N-[[2-(4-chlorophenyl)cyclohexyl]methyl]propan-1-amine
CID 81027108
N-[[2-(4-chloro-2-fluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine
CID 81032805
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103051816
N-[[2-(2,3-dichlorophenyl)cyclohexyl]methyl]propan-1-amine
CID 81026756
N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine
CID 81026699
N-[[2-(3-fluoro-4-pyridinyl)cyclopentyl]methyl]propan-1-amine
CID 113447373
[2-(4-chloro-2-fluorophenyl)cycloheptyl]methanamine
CID 81011067
N-[[2-(2,5-dimethylphenyl)cyclohexyl]methyl]propan-1-amine
CID 81027499
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103042336
N-[[2-(2-fluoro-3-methoxyphenyl)cycloheptyl]methyl]propan-1-amine
CID 82791683
N-[[2-(2,4-difluorophenyl)cyclopropyl]methyl]propan-1-amine
CID 62708173

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine (CID 81027639) is N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine is CCCNCC1CCCCC1c1ccc(Cl)cc1F.
What is the InChIKey of N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine?
The InChIKey is KPAFPMIDBKCPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN/c1-2-9-19-11-12-5-3-4-6-14(12)15-8-7-13(17)10-16(15)18/h7-8,10,12,14,19H,2-6,9,11H2,1H3.
What are the key properties of N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine?
N-[[2-(4-chloro-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine has a molecular weight of 283.82 g/mol, XLogP of 4.75, 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-2-fluorophenyl)cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81027639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).