3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline

C11H9ClF5N — CID 171482133

IUPAC3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline
SMILESCN(c1ccc(F)c(Cl)c1F)[C@H]1C[C@@H]1C(F)(F)F
InChIInChI=1S/C11H9ClF5N/c1-18(8-4-5(8)11(15,16)17)7-3-2-6(13)9(12)10(7)14/h2-3,5,8H,4H2,1H3/t5-,8-/m0/s1
InChIKeyQUQBGJKMVAHXAM-XNCJUZBTSA-N
MW285.64 g/mol
LogP4.01
Rot. Bonds2

About 3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline

3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline (PubChem CID 171482133) has the molecular formula C11H9ClF5N and a molecular weight of 285.64 g/mol. Its IUPAC name is 3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline.

Molecular Properties

Compound Name3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline
PubChem CID171482133
Molecular FormulaC11H9ClF5N
Molecular Weight285.64 g/mol
Exact Mass285.03
IUPAC Name3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline
SMILESCN(c1ccc(F)c(Cl)c1F)[C@H]1C[C@@H]1C(F)(F)F
InChIInChI=1S/C11H9ClF5N/c1-18(8-4-5(8)11(15,16)17)7-3-2-6(13)9(12)10(7)14/h2-3,5,8H,4H2,1H3/t5-,8-/m0/s1
InChIKeyQUQBGJKMVAHXAM-XNCJUZBTSA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.64
LogP ≤ 54.01
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-[3-(trifluoromethyl)cyclobutyl]aniline
CID 171482129
(2S)-N-(3-chloro-2,4-difluorophenyl)-N,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 176648273
N-(3-chloro-2,4-difluorophenyl)-N-methyl-6-(2,2,2-trifluoroethoxy)pyridin-3-amine;hydrochloride
CID 175417341
(3-chloro-2,4-difluorophenyl)-[3-(trifluoromethyl)cyclopentyl]methanone
CID 166045484
3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline
CID 171482126
N-cyclohexyl-2,3,4-trifluoro-N-methylaniline
CID 110454518
(R)-N-[(3-chloro-2,4-difluorophenyl)-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methylidene]-2-methylpropane-2-sulfinamide
CID 172729464
N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 21343464
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
2-(2-fluoro-N-methylanilino)cyclopropane-1-carboxylic acid
CID 117042623
2-chloro-1,3-difluoro-4-methoxybenzene
CID 121229982

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline?
The IUPAC name of 3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline (CID 171482133) is 3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline.
What is the SMILES notation for 3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline?
The canonical SMILES for 3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline is CN(c1ccc(F)c(Cl)c1F)[C@H]1C[C@@H]1C(F)(F)F.
What is the InChIKey of 3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline?
The InChIKey is QUQBGJKMVAHXAM-XNCJUZBTSA-N. The full InChI is InChI=1S/C11H9ClF5N/c1-18(8-4-5(8)11(15,16)17)7-3-2-6(13)9(12)10(7)14/h2-3,5,8H,4H2,1H3/t5-,8-/m0/s1.
What are the key properties of 3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline?
3-chloro-2,4-difluoro-N-methyl-N-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline has a molecular weight of 285.64 g/mol, XLogP of 4.01, 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-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline is sourced from PubChem (CID 171482133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).