N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine

C13H19F3N2 — CID 62649946

IUPACN'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCCCN(CCN)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2/c1-2-3-9-18(10-8-17)12-6-4-11(5-7-12)13(14,15)16/h4-7H,2-3,8-10,17H2,1H3
InChIKeySHHQUFJLHRCYHK-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.27
Rot. Bonds6

About N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine

N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 62649946) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID62649946
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC NameN'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCCCN(CCN)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2/c1-2-3-9-18(10-8-17)12-6-4-11(5-7-12)13(14,15)16/h4-7H,2-3,8-10,17H2,1H3
InChIKeySHHQUFJLHRCYHK-UHFFFAOYSA-N
XLogP3.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline
CID 102578784
N'-butyl-N'-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 55218520
3-[N-ethyl-4-(trifluoromethyl)anilino]propan-1-ol
CID 113468933
1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine
CID 58480980
N,N-dibutyl-4-fluoroaniline
CID 15399711
N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 106620257
N'-(4-fluorophenyl)-N'-pentylpropane-1,3-diamine
CID 43136264
N'-(4-fluorophenyl)-N'-hexylpropane-1,3-diamine
CID 43136281
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
N,N-dibutyl-4-phosphanylaniline
CID 175417850

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 62649946) is N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is CCCCN(CCN)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is SHHQUFJLHRCYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-2-3-9-18(10-8-17)12-6-4-11(5-7-12)13(14,15)16/h4-7H,2-3,8-10,17H2,1H3.
What are the key properties of N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 260.30 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 62649946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).