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

C16H21F2NO — CID 103276060

IUPAC4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
SMILESCC1=CC(C)CC(CNc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C16H21F2NO/c1-11-7-12(2)9-13(8-11)10-19-14-3-5-15(6-4-14)20-16(17)18/h3-7,11,13,16,19H,8-10H2,1-2H3
InChIKeyIFCVRAXELYZSPD-UHFFFAOYSA-N
MW281.35 g/mol
LogP4.69
Rot. Bonds5

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

4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline (PubChem CID 103276060) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
PubChem CID103276060
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
SMILESCC1=CC(C)CC(CNc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C16H21F2NO/c1-11-7-12(2)9-13(8-11)10-19-14-3-5-15(6-4-14)20-16(17)18/h3-7,11,13,16,19H,8-10H2,1-2H3
InChIKeyIFCVRAXELYZSPD-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide
CID 103276401
2-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]acetamide
CID 103276395
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-6-ethoxypyridin-3-amine
CID 103276908
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1H-indol-5-amine
CID 103276099
2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 103276592
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 103275963
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1H-indazol-5-amine
CID 103276309
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline
CID 103275978
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 103276440
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline
CID 103276362
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 103275920
N-(cyclobutylmethyl)-4-propan-2-yloxyaniline
CID 65458952

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline (CID 103276060) is 4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline is CC1=CC(C)CC(CNc2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
The InChIKey is IFCVRAXELYZSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-11-7-12(2)9-13(8-11)10-19-14-3-5-15(6-4-14)20-16(17)18/h3-7,11,13,16,19H,8-10H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline?
4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline has a molecular weight of 281.35 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline is sourced from PubChem (CID 103276060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).