4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline

C12H13ClF3NO — CID 43082564

IUPAC4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCC2CCCO2)ccc1Cl
InChIInChI=1S/C12H13ClF3NO/c13-11-4-3-8(6-10(11)12(14,15)16)17-7-9-2-1-5-18-9/h3-4,6,9,17H,1-2,5,7H2
InChIKeyBWEPNPSGUVMAEW-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.95
Rot. Bonds3

About 4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline

4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 43082564) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID43082564
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCC2CCCO2)ccc1Cl
InChIInChI=1S/C12H13ClF3NO/c13-11-4-3-8(6-10(11)12(14,15)16)17-7-9-2-1-5-18-9/h3-4,6,9,17H,1-2,5,7H2
InChIKeyBWEPNPSGUVMAEW-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
CID 109015962
4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115523
4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 61229201
5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944687
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912741
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)pyridine-4-carboxamide
CID 109167633
4-chloro-N-(cyclohexylmethyl)-3-(trifluoromethyl)aniline
CID 43082566
3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline
CID 82835543
N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54809567
6-(4-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)pyridazin-3-amine
CID 164987428
3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 113117423
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea
CID 4991341

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline (CID 43082564) is 4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline is FC(F)(F)c1cc(NCC2CCCO2)ccc1Cl.
What is the InChIKey of 4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is BWEPNPSGUVMAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c13-11-4-3-8(6-10(11)12(14,15)16)17-7-9-2-1-5-18-9/h3-4,6,9,17H,1-2,5,7H2.
What are the key properties of 4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline?
4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 279.69 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43082564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).