2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline

C13H17ClF3NO — CID 106452025

IUPAC2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline
SMILESCC(C)COCCNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H17ClF3NO/c1-9(2)8-19-6-5-18-12-4-3-10(7-11(12)14)13(15,16)17/h3-4,7,9,18H,5-6,8H2,1-2H3
InChIKeyNSDXOSREBCCELN-UHFFFAOYSA-N
MW295.73 g/mol
LogP4.44
Rot. Bonds6

About 2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline

2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 106452025) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline
PubChem CID106452025
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline
SMILESCC(C)COCCNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H17ClF3NO/c1-9(2)8-19-6-5-18-12-4-3-10(7-11(12)14)13(15,16)17/h3-4,7,9,18H,5-6,8H2,1-2H3
InChIKeyNSDXOSREBCCELN-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 54.44
H-Bond Donors ≤ 51
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
4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451573
2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline
CID 114268596
2-chloro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline
CID 63668109
N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 107445058
N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 115680860
2,5-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451146
2-chloro-N-(2-methylbutyl)-4-(trifluoromethyl)aniline
CID 43714527
1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 107788842
2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline
CID 115512285
5-chloro-2-methoxy-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451352

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline (CID 106452025) is 2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline is CC(C)COCCNc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is NSDXOSREBCCELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-9(2)8-19-6-5-18-12-4-3-10(7-11(12)14)13(15,16)17/h3-4,7,9,18H,5-6,8H2,1-2H3.
What are the key properties of 2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline?
2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 295.73 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 106452025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).