N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline

C13H15ClF3N — CID 114632051

IUPACN-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline
SMILESCC1(C)C(Cl)CC1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15ClF3N/c1-12(2)10(14)7-11(12)18-9-6-4-3-5-8(9)13(15,16)17/h3-6,10-11,18H,7H2,1-2H3
InChIKeyZGYSVEVQLCBHMO-UHFFFAOYSA-N
MW277.72 g/mol
LogP4.52
Rot. Bonds2

About N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline

N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline (PubChem CID 114632051) has the molecular formula C13H15ClF3N and a molecular weight of 277.72 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline
PubChem CID114632051
Molecular FormulaC13H15ClF3N
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC NameN-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline
SMILESCC1(C)C(Cl)CC1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15ClF3N/c1-12(2)10(14)7-11(12)18-9-6-4-3-5-8(9)13(15,16)17/h3-6,10-11,18H,7H2,1-2H3
InChIKeyZGYSVEVQLCBHMO-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylcyclopentyl)-2-(trifluoromethyl)aniline
CID 64501837
1-(3-hydroxy-2,2-dimethylcyclobutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 114631435
1,2,5-trimethyl-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 43665342
3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol
CID 112633741
N-(4-tert-butylcyclohexyl)-2-(trifluoromethyl)aniline
CID 4711830
N-[2-(trifluoromethyl)phenyl]thian-4-amine
CID 43511244
1,3-dimethyl-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 114504908
N-(2,3-dimethylcyclohexyl)-2-(trifluoromethyl)aniline
CID 63536597
1-chloro-2-[2-(trifluoromethyl)phenyl]hydrazine
CID 175316529
4-methyl-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 114697103
2-[2-(trifluoromethyl)anilino]cycloheptan-1-ol
CID 60897087
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline?
The IUPAC name of N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline (CID 114632051) is N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline is CC1(C)C(Cl)CC1Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline?
The InChIKey is ZGYSVEVQLCBHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N/c1-12(2)10(14)7-11(12)18-9-6-4-3-5-8(9)13(15,16)17/h3-6,10-11,18H,7H2,1-2H3.
What are the key properties of N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline?
N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline has a molecular weight of 277.72 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylcyclobutyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 114632051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).