N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline

C11H13ClF3N — CID 65030358

IUPACN-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline
SMILESCCC(CCl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13ClF3N/c1-2-9(7-12)16-10-5-3-8(4-6-10)11(13,14)15/h3-6,9,16H,2,7H2,1H3
InChIKeyCMZVANYZHMVUBH-UHFFFAOYSA-N
MW251.68 g/mol
LogP4.13
Rot. Bonds4

About N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline

N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline (PubChem CID 65030358) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline
PubChem CID65030358
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC NameN-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline
SMILESCCC(CCl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13ClF3N/c1-2-9(7-12)16-10-5-3-8(4-6-10)11(13,14)15/h3-6,9,16H,2,7H2,1H3
InChIKeyCMZVANYZHMVUBH-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
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

N-heptan-3-yl-4-(trifluoromethyl)aniline
CID 63947289
N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 23160674
N'-hydroxy-3-[4-(trifluoromethyl)anilino]pentanimidamide
CID 77025322
2-[4-(trifluoromethyl)anilino]butanamide
CID 55130262
1-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]propyl]benzene
CID 89021612
(3R)-3-aminopentanoic acid;1-bromo-4-(trifluoromethyl)benzene;(3R)-3-[4-(trifluoromethyl)anilino]pentanoic acid
CID 169430902
4-N-pentan-3-yl-1-N-[2-[4-(pentan-3-ylamino)anilino]ethyl]benzene-1,4-diamine
CID 126713399
4-(trifluoromethyl)-N-(2,5,5-trimethylhexan-3-yl)aniline
CID 59205123
4-chloro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 43104527
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 114168065
1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea
CID 11323536

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline?
The IUPAC name of N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline (CID 65030358) is N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline is CCC(CCl)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline?
The InChIKey is CMZVANYZHMVUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c1-2-9(7-12)16-10-5-3-8(4-6-10)11(13,14)15/h3-6,9,16H,2,7H2,1H3.
What are the key properties of N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline?
N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline has a molecular weight of 251.68 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 65030358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).