4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline

C14H17BrF3N — CID 65484790

IUPAC4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline
SMILESCCC(CC1CC1)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3N/c1-2-11(7-9-3-4-9)19-13-6-5-10(15)8-12(13)14(16,17)18/h5-6,8-9,11,19H,2-4,7H2,1H3
InChIKeyOWJPOMUYKUTNLZ-UHFFFAOYSA-N
MW336.20 g/mol
LogP5.46
Rot. Bonds5

About 4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline

4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline (PubChem CID 65484790) has the molecular formula C14H17BrF3N and a molecular weight of 336.20 g/mol. Its IUPAC name is 4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline
PubChem CID65484790
Molecular FormulaC14H17BrF3N
Molecular Weight336.20 g/mol
Exact Mass335.05
IUPAC Name4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline
SMILESCCC(CC1CC1)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3N/c1-2-11(7-9-3-4-9)19-13-6-5-10(15)8-12(13)14(16,17)18/h5-6,8-9,11,19H,2-4,7H2,1H3
InChIKeyOWJPOMUYKUTNLZ-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.20
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-N-[4-bromo-2-(trifluoromethyl)phenyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 65483418
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
CID 65485566
4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 65483818
5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid
CID 63993787
4-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 79541571
5-bromo-N-(1-cyclohexylpropyl)-2-(trifluoromethyl)aniline
CID 107286207
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
3-bromo-8-N-(1-cyclopropylbutan-2-yl)quinoline-5,8-diamine
CID 106949397
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 65485563
4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline
CID 63450598
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657
2-[4-bromo-2-(trifluoromethyl)anilino]-N-(cyclopropylmethyl)acetamide
CID 60791450

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline (CID 65484790) is 4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline is CCC(CC1CC1)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline?
The InChIKey is OWJPOMUYKUTNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N/c1-2-11(7-9-3-4-9)19-13-6-5-10(15)8-12(13)14(16,17)18/h5-6,8-9,11,19H,2-4,7H2,1H3.
What are the key properties of 4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline?
4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline has a molecular weight of 336.20 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 65484790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).