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

C13H18ClF3N2 — CID 107445058

IUPACN'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCC(C)(C)NCCNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H18ClF3N2/c1-12(2,3)19-7-6-18-11-5-4-9(8-10(11)14)13(15,16)17/h4-5,8,18-19H,6-7H2,1-3H3
InChIKeyOJNJGOYZRNAJKD-UHFFFAOYSA-N
MW294.75 g/mol
LogP4.16
Rot. Bonds4

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

N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 107445058) has the molecular formula C13H18ClF3N2 and a molecular weight of 294.75 g/mol. Its IUPAC name is N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID107445058
Molecular FormulaC13H18ClF3N2
Molecular Weight294.75 g/mol
Exact Mass294.11
IUPAC NameN'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESCC(C)(C)NCCNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H18ClF3N2/c1-12(2,3)19-7-6-18-11-5-4-9(8-10(11)14)13(15,16)17/h4-5,8,18-19H,6-7H2,1-3H3
InChIKeyOJNJGOYZRNAJKD-UHFFFAOYSA-N
XLogP4.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline
CID 112589100
2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline
CID 114268596
2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline
CID 106452025
2-chloro-N-(2-methylbutyl)-4-(trifluoromethyl)aniline
CID 43714527
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]pentan-3-ol
CID 114493143
2-chloro-N-(2-piperidin-4-ylethyl)-4-(trifluoromethyl)aniline
CID 115054215
2-chloro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline
CID 63668109
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline
CID 105401243
2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline
CID 63442300
N-[2-chloro-4-(trifluoromethyl)phenyl]hydroxylamine
CID 54381375
[4-[[2-chloro-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969616

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 107445058) is N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine is CC(C)(C)NCCNc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is OJNJGOYZRNAJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2/c1-12(2,3)19-7-6-18-11-5-4-9(8-10(11)14)13(15,16)17/h4-5,8,18-19H,6-7H2,1-3H3.
What are the key properties of N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 294.75 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 107445058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).