N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine

C13H16BrF3N2 — CID 102874661

IUPACN'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine
SMILESNCCN(c1ccc(C(F)(F)F)cc1Br)C1CCC1
InChIInChI=1S/C13H16BrF3N2/c14-11-8-9(13(15,16)17)4-5-12(11)19(7-6-18)10-2-1-3-10/h4-5,8,10H,1-3,6-7,18H2
InChIKeyWTLWOBLLRYUGEZ-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.79
Rot. Bonds4

About N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine

N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine (PubChem CID 102874661) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine
PubChem CID102874661
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC NameN'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine
SMILESNCCN(c1ccc(C(F)(F)F)cc1Br)C1CCC1
InChIInChI=1S/C13H16BrF3N2/c14-11-8-9(13(15,16)17)4-5-12(11)19(7-6-18)10-2-1-3-10/h4-5,8,10H,1-3,6-7,18H2
InChIKeyWTLWOBLLRYUGEZ-UHFFFAOYSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-cyclopentyl-N'-[4-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 66330875
N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine
CID 107174118
2-(aminomethyl)-N-cyclopropyl-N-(2-methoxyethyl)-4-(trifluoromethyl)aniline
CID 61450425
2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 113326048
4-(aminomethyl)-2-bromo-N-cyclopentyl-N-ethylaniline
CID 82794328
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-2-fluoro-4-(trifluoromethyl)aniline
CID 107303804
N'-(3-chloro-4-pyridinyl)-N'-cyclohexylethane-1,2-diamine
CID 79840472
2-[4-amino-N-cyclobutyl-2-(trifluoromethyl)anilino]ethanol
CID 102859641
N'-cyclohexyl-N'-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 63761871
N-[2-fluoro-4-(trifluoromethyl)phenyl]-N-propylpiperidin-3-amine
CID 107303774
3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide
CID 102863047
N-(2-aminoethyl)-N-cyclopentyl-4-(trifluoromethyl)benzamide
CID 63754982

Frequently Asked Questions

What is the IUPAC name of N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine?
The IUPAC name of N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine (CID 102874661) is N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine.
What is the SMILES notation for N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine?
The canonical SMILES for N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine is NCCN(c1ccc(C(F)(F)F)cc1Br)C1CCC1.
What is the InChIKey of N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine?
The InChIKey is WTLWOBLLRYUGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c14-11-8-9(13(15,16)17)4-5-12(11)19(7-6-18)10-2-1-3-10/h4-5,8,10H,1-3,6-7,18H2.
What are the key properties of N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine?
N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine has a molecular weight of 337.18 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine is sourced from PubChem (CID 102874661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).