4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine

C11H11BrF3NO — CID 170488022

IUPAC4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H11BrF3NO/c12-9-5-4-8(3-1-2-6-16)10(7-9)17-11(13,14)15/h1,3-5,7H,2,6,16H2
InChIKeyNLAQTXRTBXDYCM-UHFFFAOYSA-N
MW310.11 g/mol
LogP3.71
Rot. Bonds4

About 4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine

4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine (PubChem CID 170488022) has the molecular formula C11H11BrF3NO and a molecular weight of 310.11 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine
PubChem CID170488022
Molecular FormulaC11H11BrF3NO
Molecular Weight310.11 g/mol
Exact Mass309.00
IUPAC Name4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H11BrF3NO/c12-9-5-4-8(3-1-2-6-16)10(7-9)17-11(13,14)15/h1,3-5,7H,2,6,16H2
InChIKeyNLAQTXRTBXDYCM-UHFFFAOYSA-N
XLogP3.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine
CID 76997310
(E)-4-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 63969477
5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline
CID 170487799
4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170488006
2-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487997
4-[2-fluoro-4-(trifluoromethoxy)phenyl]but-3-en-1-ol
CID 170477398
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171227585
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711
4-(2-bromo-4-methylphenyl)but-3-en-1-amine
CID 170487934
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 169464324
2-bromo-6-(trifluoromethoxy)naphthalene
CID 57429270

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The IUPAC name of 4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine (CID 170488022) is 4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine is NCCC=Cc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine?
The InChIKey is NLAQTXRTBXDYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO/c12-9-5-4-8(3-1-2-6-16)10(7-9)17-11(13,14)15/h1,3-5,7H,2,6,16H2.
What are the key properties of 4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine?
4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine has a molecular weight of 310.11 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine is sourced from PubChem (CID 170488022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).