3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine

C15H19F2N — CID 65176808

IUPAC3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
SMILESCC1(C)CC(Cc2cc(F)ccc2F)=CC(N)C1
InChIInChI=1S/C15H19F2N/c1-15(2)8-10(6-13(18)9-15)5-11-7-12(16)3-4-14(11)17/h3-4,6-7,13H,5,8-9,18H2,1-2H3
InChIKeyBPFPYDOXXGAPGE-UHFFFAOYSA-N
MW251.32 g/mol
LogP3.58
Rot. Bonds2

About 3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine

3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine (PubChem CID 65176808) has the molecular formula C15H19F2N and a molecular weight of 251.32 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
PubChem CID65176808
Molecular FormulaC15H19F2N
Molecular Weight251.32 g/mol
Exact Mass251.15
IUPAC Name3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
SMILESCC1(C)CC(Cc2cc(F)ccc2F)=CC(N)C1
InChIInChI=1S/C15H19F2N/c1-15(2)8-10(6-13(18)9-15)5-11-7-12(16)3-4-14(11)17/h3-4,6-7,13H,5,8-9,18H2,1-2H3
InChIKeyBPFPYDOXXGAPGE-UHFFFAOYSA-N
XLogP3.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 53.58
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

3-[(4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 65176745
3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 103041671
4-bromo-2-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-fluorobenzene
CID 65174562
3-[(2,4-difluorophenyl)methyl]cyclopent-2-en-1-amine
CID 65174290
3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 65177028
2-chloro-1-[(3-chloro-5,5-dimethylcyclohexen-1-yl)methyl]-4-fluorobenzene
CID 65174260
3-(2-ethylsulfonylethyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 106732401
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 65177245
3-(3-fluoro-4-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 65177140
3-[(2,5-difluorophenyl)methyl]cyclohept-2-en-1-ol
CID 107383366
3-[(4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-ol
CID 65176868
2-ethyl-1,4-difluorobenzene
CID 23202513

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The IUPAC name of 3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine (CID 65176808) is 3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine.
What is the SMILES notation for 3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The canonical SMILES for 3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine is CC1(C)CC(Cc2cc(F)ccc2F)=CC(N)C1.
What is the InChIKey of 3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The InChIKey is BPFPYDOXXGAPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N/c1-15(2)8-10(6-13(18)9-15)5-11-7-12(16)3-4-14(11)17/h3-4,6-7,13H,5,8-9,18H2,1-2H3.
What are the key properties of 3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine has a molecular weight of 251.32 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine is sourced from PubChem (CID 65176808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).