1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine

C10H10BrF4N — CID 104992921

IUPAC1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine
SMILESNC(CCC(F)(F)F)c1cccc(F)c1Br
InChIInChI=1S/C10H10BrF4N/c11-9-6(2-1-3-7(9)12)8(16)4-5-10(13,14)15/h1-3,8H,4-5,16H2
InChIKeySDBWYATZAUSSAJ-UHFFFAOYSA-N
MW300.09 g/mol
LogP3.93
Rot. Bonds3

About 1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine

1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine (PubChem CID 104992921) has the molecular formula C10H10BrF4N and a molecular weight of 300.09 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine
PubChem CID104992921
Molecular FormulaC10H10BrF4N
Molecular Weight300.09 g/mol
Exact Mass298.99
IUPAC Name1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine
SMILESNC(CCC(F)(F)F)c1cccc(F)c1Br
InChIInChI=1S/C10H10BrF4N/c11-9-6(2-1-3-7(9)12)8(16)4-5-10(13,14)15/h1-3,8H,4-5,16H2
InChIKeySDBWYATZAUSSAJ-UHFFFAOYSA-N
XLogP3.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(2-bromo-3-fluorophenyl)propane-1,3-diamine
CID 130889083
(1R)-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171204140
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619
1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoropentan-1-ol
CID 115828339
(1R)-1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171203694
1-(2-bromo-3-fluorophenyl)pent-4-en-1-amine
CID 104987731
1-(2-bromo-3-fluorophenyl)nonan-1-amine
CID 115835760
(2R)-2-amino-2-(2-bromo-3-fluorophenyl)ethanol;hydrochloride
CID 171224063
1-(2-bromo-3-fluorophenyl)hex-5-en-1-amine
CID 104987122
(1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171228901
1-(4-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 114906017
1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine
CID 114977875

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine (CID 104992921) is 1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine is NC(CCC(F)(F)F)c1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is SDBWYATZAUSSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF4N/c11-9-6(2-1-3-7(9)12)8(16)4-5-10(13,14)15/h1-3,8H,4-5,16H2.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 300.09 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 104992921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).