N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline

C12H13ClF3N — CID 66004169

IUPACN-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCC2CC(Cl)C2)cc1
InChIInChI=1S/C12H13ClF3N/c13-10-5-8(6-10)7-17-11-3-1-9(2-4-11)12(14,15)16/h1-4,8,10,17H,5-7H2
InChIKeyDSXRJGQOLGDOQX-UHFFFAOYSA-N
MW263.69 g/mol
LogP4.13
Rot. Bonds3

About N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline

N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 66004169) has the molecular formula C12H13ClF3N and a molecular weight of 263.69 g/mol. Its IUPAC name is N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline
PubChem CID66004169
Molecular FormulaC12H13ClF3N
Molecular Weight263.69 g/mol
Exact Mass263.07
IUPAC NameN-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCC2CC(Cl)C2)cc1
InChIInChI=1S/C12H13ClF3N/c13-10-5-8(6-10)7-17-11-3-1-9(2-4-11)12(14,15)16/h1-4,8,10,17H,5-7H2
InChIKeyDSXRJGQOLGDOQX-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.69
LogP ≤ 54.13
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

3-[[4-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 106129728
2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-(trifluoromethyl)aniline
CID 106125456
N-(4-chlorobutyl)-4-(trifluoromethyl)aniline
CID 46941334
N-[[3-[4-(trifluoromethyl)phenyl]cyclobutyl]methyl]hydroxylamine
CID 139610708
N-[(3-chlorocyclopentyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 106124330
N-[4-(anilinomethyl)cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 59186865
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-(trifluoromethyl)aniline
CID 115455854
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815772
4-chloro-N-(cyclohexylmethyl)-3-(trifluoromethyl)aniline
CID 43082566
N-[4-(aminomethyl)cyclohexyl]-4-(trifluoromethyl)aniline
CID 167459576
N-[(4-aminocyclohexyl)methyl]-4-tert-butylaniline
CID 59230557

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline (CID 66004169) is N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCC2CC(Cl)C2)cc1.
What is the InChIKey of N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is DSXRJGQOLGDOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N/c13-10-5-8(6-10)7-17-11-3-1-9(2-4-11)12(14,15)16/h1-4,8,10,17H,5-7H2.
What are the key properties of N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline?
N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 263.69 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclobutyl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 66004169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).