N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine

C13H15ClFN — CID 115696005

IUPACN-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine
SMILESFc1c(Cl)cccc1CNC1CC=CCC1
InChIInChI=1S/C13H15ClFN/c14-12-8-4-5-10(13(12)15)9-16-11-6-2-1-3-7-11/h1-2,4-5,8,11,16H,3,6-7,9H2
InChIKeyYLOSZRILPXNITO-UHFFFAOYSA-N
MW239.72 g/mol
LogP3.68
Rot. Bonds3

About N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine

N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine (PubChem CID 115696005) has the molecular formula C13H15ClFN and a molecular weight of 239.72 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine
PubChem CID115696005
Molecular FormulaC13H15ClFN
Molecular Weight239.72 g/mol
Exact Mass239.09
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine
SMILESFc1c(Cl)cccc1CNC1CC=CCC1
InChIInChI=1S/C13H15ClFN/c14-12-8-4-5-10(13(12)15)9-16-11-6-2-1-3-7-11/h1-2,4-5,8,11,16H,3,6-7,9H2
InChIKeyYLOSZRILPXNITO-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]cyclopent-3-en-1-amine
CID 115696357
N-[(3-chloro-2-fluorophenyl)methyl]cycloheptanamine
CID 79033184
N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 86779123
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
N-[(3-chloro-2-fluorophenyl)methyl]oxetan-3-amine
CID 114487622
N-[(2-cyclopropylphenyl)methyl]cyclohex-3-en-1-amine
CID 79889980
2-[(cyclohex-3-en-1-ylamino)methyl]-6-methylphenol
CID 112554896
N-[(3-chloro-2-fluorophenyl)methyl]-1-methylpiperidin-3-amine
CID 115695883
2-chloro-6-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115908319
2-[4-[(3-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]acetamide
CID 115695785
N-[(3-chloro-2-fluorophenyl)methyl]-2-(cyclopentylamino)acetamide
CID 130300052
N-[(2,3-dichlorophenyl)methyl]cyclopropanamine;hydrochloride
CID 46835187

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine (CID 115696005) is N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine is Fc1c(Cl)cccc1CNC1CC=CCC1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine?
The InChIKey is YLOSZRILPXNITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN/c14-12-8-4-5-10(13(12)15)9-16-11-6-2-1-3-7-11/h1-2,4-5,8,11,16H,3,6-7,9H2.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine?
N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine has a molecular weight of 239.72 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine is sourced from PubChem (CID 115696005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).