3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine

C15H19ClFN — CID 103041671

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
SMILESCC1(C)CC(Cc2ccc(F)c(Cl)c2)=CC(N)C1
InChIInChI=1S/C15H19ClFN/c1-15(2)8-11(6-12(18)9-15)5-10-3-4-14(17)13(16)7-10/h3-4,6-7,12H,5,8-9,18H2,1-2H3
InChIKeyDHTQBOYPTMPVHR-UHFFFAOYSA-N
MW267.78 g/mol
LogP4.10
Rot. Bonds2

About 3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine

3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine (PubChem CID 103041671) has the molecular formula C15H19ClFN and a molecular weight of 267.78 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
PubChem CID103041671
Molecular FormulaC15H19ClFN
Molecular Weight267.78 g/mol
Exact Mass267.12
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
SMILESCC1(C)CC(Cc2ccc(F)c(Cl)c2)=CC(N)C1
InChIInChI=1S/C15H19ClFN/c1-15(2)8-11(6-12(18)9-15)5-10-3-4-14(17)13(16)7-10/h3-4,6-7,12H,5,8-9,18H2,1-2H3
InChIKeyDHTQBOYPTMPVHR-UHFFFAOYSA-N
XLogP4.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine (CID 103041671) is 3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine is CC1(C)CC(Cc2ccc(F)c(Cl)c2)=CC(N)C1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The InChIKey is DHTQBOYPTMPVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN/c1-15(2)8-11(6-12(18)9-15)5-10-3-4-14(17)13(16)7-10/h3-4,6-7,12H,5,8-9,18H2,1-2H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine has a molecular weight of 267.78 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine is sourced from PubChem (CID 103041671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).