4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline

C12H11BrF3N — CID 113482494

IUPAC4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline
SMILESC#CC(CC)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H11BrF3N/c1-3-8(4-2)17-9-5-6-11(13)10(7-9)12(14,15)16/h1,5-8,17H,4H2,2H3
InChIKeyKYTHGTJCNQMJMO-UHFFFAOYSA-N
MW306.13 g/mol
LogP4.29
Rot. Bonds3

About 4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline

4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline (PubChem CID 113482494) has the molecular formula C12H11BrF3N and a molecular weight of 306.13 g/mol. Its IUPAC name is 4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline
PubChem CID113482494
Molecular FormulaC12H11BrF3N
Molecular Weight306.13 g/mol
Exact Mass305.00
IUPAC Name4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline
SMILESC#CC(CC)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H11BrF3N/c1-3-8(4-2)17-9-5-6-11(13)10(7-9)12(14,15)16/h1,5-8,17H,4H2,2H3
InChIKeyKYTHGTJCNQMJMO-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-heptan-4-yl-3-(trifluoromethyl)aniline
CID 43680414
4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid
CID 106232974
ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
CID 64853962
4-bromo-N-butyl-3-(trifluoromethyl)aniline
CID 43228567
4-bromo-N-(dicyclopropylmethyl)-3-(trifluoromethyl)aniline
CID 43680432
[4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol
CID 178016795
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 43680401
2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
CID 106230801
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-(trifluoromethyl)aniline
CID 64628921
N-[4-bromo-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 3671592
2-[4-bromo-3-(trifluoromethyl)anilino]propanamide
CID 60672750
4-bromo-N-(3-fluoropropyl)-3-(trifluoromethyl)aniline
CID 81106703

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline (CID 113482494) is 4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline is C#CC(CC)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline?
The InChIKey is KYTHGTJCNQMJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N/c1-3-8(4-2)17-9-5-6-11(13)10(7-9)12(14,15)16/h1,5-8,17H,4H2,2H3.
What are the key properties of 4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline?
4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline has a molecular weight of 306.13 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 113482494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).