1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine

C17H23F2N — CID 103276257

IUPAC1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine
SMILESCC1=CC(C)CC(CNC(C)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H23F2N/c1-11-6-12(2)8-14(7-11)10-20-13(3)16-5-4-15(18)9-17(16)19/h4-6,9,11,13-14,20H,7-8,10H2,1-3H3
InChIKeyUMBWPHZSKAICAO-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.61
Rot. Bonds4

About 1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine

1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine (PubChem CID 103276257) has the molecular formula C17H23F2N and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine
PubChem CID103276257
Molecular FormulaC17H23F2N
Molecular Weight279.37 g/mol
Exact Mass279.18
IUPAC Name1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine
SMILESCC1=CC(C)CC(CNC(C)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H23F2N/c1-11-6-12(2)8-14(7-11)10-20-13(3)16-5-4-15(18)9-17(16)19/h4-6,9,11,13-14,20H,7-8,10H2,1-3H3
InChIKeyUMBWPHZSKAICAO-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.61
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-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2-fluorophenyl)ethanamine
CID 103276554
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 103276062
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine
CID 103276065
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 103276440
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutan-1-ol
CID 103276887
1-(2,4-difluorophenyl)-N-[(2-methylcyclohexyl)methyl]ethanamine
CID 63453969
(1R)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-2-ylethanamine
CID 103276961
1-(2,4-difluorophenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 80553557
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 103277087
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(4-fluorophenyl)methyl]methanamine
CID 103276026
5-fluoro-2-[1-[(3-hydroxycyclobutyl)methylamino]ethyl]phenol
CID 66006234
(1S)-1-(2,4-difluorophenyl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]ethanamine
CID 95291844

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine?
The IUPAC name of 1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine (CID 103276257) is 1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine is CC1=CC(C)CC(CNC(C)c2ccc(F)cc2F)C1.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine?
The InChIKey is UMBWPHZSKAICAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N/c1-11-6-12(2)8-14(7-11)10-20-13(3)16-5-4-15(18)9-17(16)19/h4-6,9,11,13-14,20H,7-8,10H2,1-3H3.
What are the key properties of 1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine?
1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine has a molecular weight of 279.37 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine is sourced from PubChem (CID 103276257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).