3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine

C14H19ClFN — CID 106871133

IUPAC3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine
SMILESCc1ccc(CC2(F)CCCC(N)C2)c(Cl)c1
InChIInChI=1S/C14H19ClFN/c1-10-4-5-11(13(15)7-10)8-14(16)6-2-3-12(17)9-14/h4-5,7,12H,2-3,6,8-9,17H2,1H3
InChIKeyZCVGSMIMDQNSQZ-UHFFFAOYSA-N
MW255.76 g/mol
LogP3.80
Rot. Bonds2

About 3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine

3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine (PubChem CID 106871133) has the molecular formula C14H19ClFN and a molecular weight of 255.76 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine
PubChem CID106871133
Molecular FormulaC14H19ClFN
Molecular Weight255.76 g/mol
Exact Mass255.12
IUPAC Name3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine
SMILESCc1ccc(CC2(F)CCCC(N)C2)c(Cl)c1
InChIInChI=1S/C14H19ClFN/c1-10-4-5-11(13(15)7-10)8-14(16)6-2-3-12(17)9-14/h4-5,7,12H,2-3,6,8-9,17H2,1H3
InChIKeyZCVGSMIMDQNSQZ-UHFFFAOYSA-N
XLogP3.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.76
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine (CID 106871133) is 3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine is Cc1ccc(CC2(F)CCCC(N)C2)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine?
The InChIKey is ZCVGSMIMDQNSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN/c1-10-4-5-11(13(15)7-10)8-14(16)6-2-3-12(17)9-14/h4-5,7,12H,2-3,6,8-9,17H2,1H3.
What are the key properties of 3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine?
3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine has a molecular weight of 255.76 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)methyl]-3-fluorocyclohexan-1-amine is sourced from PubChem (CID 106871133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).