N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline

C16H19F4N — CID 103276646

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
SMILESCC1=CC(C)CC(CNc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F4N/c1-10-5-11(2)7-12(6-10)9-21-13-3-4-15(17)14(8-13)16(18,19)20/h3-5,8,10,12,21H,6-7,9H2,1-2H3
InChIKeyIWUSKULWXMSJPM-UHFFFAOYSA-N
MW301.33 g/mol
LogP5.25
Rot. Bonds3

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline (PubChem CID 103276646) has the molecular formula C16H19F4N and a molecular weight of 301.33 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
PubChem CID103276646
Molecular FormulaC16H19F4N
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
SMILESCC1=CC(C)CC(CNc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F4N/c1-10-5-11(2)7-12(6-10)9-21-13-3-4-15(17)14(8-13)16(18,19)20/h3-5,8,10,12,21H,6-7,9H2,1-2H3
InChIKeyIWUSKULWXMSJPM-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.33
LogP ≤ 55.25
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 N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline (CID 103276646) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline is CC1=CC(C)CC(CNc2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The InChIKey is IWUSKULWXMSJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N/c1-10-5-11(2)7-12(6-10)9-21-13-3-4-15(17)14(8-13)16(18,19)20/h3-5,8,10,12,21H,6-7,9H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline has a molecular weight of 301.33 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 103276646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).