3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine

C13H10BrF3N2 — CID 65484974

IUPAC3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ccc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C13H10BrF3N2/c14-8-4-5-12(11(6-8)13(15,16)17)19-10-3-1-2-9(18)7-10/h1-7,19H,18H2
InChIKeyDODQSMLPIISHDH-UHFFFAOYSA-N
MW331.14 g/mol
LogP4.79
Rot. Bonds2

About 3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine

3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine (PubChem CID 65484974) has the molecular formula C13H10BrF3N2 and a molecular weight of 331.14 g/mol. Its IUPAC name is 3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine
PubChem CID65484974
Molecular FormulaC13H10BrF3N2
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC Name3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ccc(Br)cc2C(F)(F)F)c1
InChIInChI=1S/C13H10BrF3N2/c14-8-4-5-12(11(6-8)13(15,16)17)19-10-3-1-2-9(18)7-10/h1-7,19H,18H2
InChIKeyDODQSMLPIISHDH-UHFFFAOYSA-N
XLogP4.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 65484973
3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine
CID 54968360
3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine
CID 144945750
1-N-(4-fluorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 54935755
5-N-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyridine-2,5-diamine
CID 174645527
1-N-(2,6-difluorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 60926447
1-N-(3-bromophenyl)-2-iodobenzene-1,4-diamine
CID 66094560
3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
CID 43132793
1-N-(2,6-dichlorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 65468899
3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine
CID 61469504
N-[(2-aminophenyl)methyl]-4-bromo-2-(trifluoromethyl)aniline
CID 65485190
1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 79770648

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine (CID 65484974) is 3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine is Nc1cccc(Nc2ccc(Br)cc2C(F)(F)F)c1.
What is the InChIKey of 3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine?
The InChIKey is DODQSMLPIISHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2/c14-8-4-5-12(11(6-8)13(15,16)17)19-10-3-1-2-9(18)7-10/h1-7,19H,18H2.
What are the key properties of 3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine?
3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine has a molecular weight of 331.14 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 65484974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).