3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline

C12H11ClF5N — CID 171482129

IUPAC3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline
SMILESCN(c1ccc(F)c(Cl)c1F)C1CC(C(F)(F)F)C1
InChIInChI=1S/C12H11ClF5N/c1-19(7-4-6(5-7)12(16,17)18)9-3-2-8(14)10(13)11(9)15/h2-3,6-7H,4-5H2,1H3
InChIKeyQBBMRLPOSIJCEO-UHFFFAOYSA-N
MW299.67 g/mol
LogP4.40
Rot. Bonds2

About 3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline

3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline (PubChem CID 171482129) has the molecular formula C12H11ClF5N and a molecular weight of 299.67 g/mol. Its IUPAC name is 3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline.

Molecular Properties

Compound Name3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline
PubChem CID171482129
Molecular FormulaC12H11ClF5N
Molecular Weight299.67 g/mol
Exact Mass299.05
IUPAC Name3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline
SMILESCN(c1ccc(F)c(Cl)c1F)C1CC(C(F)(F)F)C1
InChIInChI=1S/C12H11ClF5N/c1-19(7-4-6(5-7)12(16,17)18)9-3-2-8(14)10(13)11(9)15/h2-3,6-7H,4-5H2,1H3
InChIKeyQBBMRLPOSIJCEO-UHFFFAOYSA-N
XLogP4.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.67
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline
CID 171482133
N-(3-chloro-2,4-difluorophenyl)-N-methyl-6-(2,2,2-trifluoroethoxy)pyridin-3-amine;hydrochloride
CID 175417341
2,6-difluoro-4-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile
CID 171652057
N-cyclohexyl-2,3,4-trifluoro-N-methylaniline
CID 110454518
(2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 176648273
(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclopentyl]methanone
CID 166045484
(2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide
CID 168877129
3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline
CID 171482126
N-cyclopropyl-2-fluoro-N-methylaniline;hydrochloride
CID 138393814
2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide
CID 171507108
[2,3-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-(trideuteriomethyl)carbamate
CID 171507331
(3S)-5-(4-chlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 57385179

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline?
The IUPAC name of 3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline (CID 171482129) is 3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline.
What is the SMILES notation for 3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline?
The canonical SMILES for 3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline is CN(c1ccc(F)c(Cl)c1F)C1CC(C(F)(F)F)C1.
What is the InChIKey of 3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline?
The InChIKey is QBBMRLPOSIJCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF5N/c1-19(7-4-6(5-7)12(16,17)18)9-3-2-8(14)10(13)11(9)15/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline?
3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline has a molecular weight of 299.67 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4-difluoro-N-methyl-N-[3-(trifluoromethyl)cyclobutyl]aniline is sourced from PubChem (CID 171482129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).