2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline

C13H17ClF3NO — CID 112589100

IUPAC2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline
SMILESCC(C)(C)OCCNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H17ClF3NO/c1-12(2,3)19-7-6-18-11-5-4-9(8-10(11)14)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyRSDJJVRPJKCAFX-UHFFFAOYSA-N
MW295.73 g/mol
LogP4.59
Rot. Bonds4

About 2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline

2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline (PubChem CID 112589100) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline
PubChem CID112589100
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline
SMILESCC(C)(C)OCCNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H17ClF3NO/c1-12(2,3)19-7-6-18-11-5-4-9(8-10(11)14)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3
InChIKeyRSDJJVRPJKCAFX-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 54.59
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-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline
CID 106452025
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
2-chloro-N-(2-propan-2-ylsulfanylethyl)-4-(trifluoromethyl)aniline
CID 114268596
2-chloro-4-fluoro-5-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112734641
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]pentan-3-ol
CID 114493143
2-chloro-N-(2-methylbutyl)-4-(trifluoromethyl)aniline
CID 43714527
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline
CID 112588802
2-chloro-N-(2-piperidin-4-ylethyl)-4-(trifluoromethyl)aniline
CID 115054215
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
2-chloro-5-methoxy-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112588961
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline
CID 105401243

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline (CID 112589100) is 2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline is CC(C)(C)OCCNc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is RSDJJVRPJKCAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-12(2,3)19-7-6-18-11-5-4-9(8-10(11)14)13(15,16)17/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of 2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline?
2-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 295.73 g/mol, XLogP of 4.59, 4 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-methylpropan-2-yl)oxy]ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 112589100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).