2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline

C13H15ClF3NO — CID 82834363

IUPAC2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCC1CCC(CNc2ccc(C(F)(F)F)cc2Cl)O1
InChIInChI=1S/C13H15ClF3NO/c1-8-2-4-10(19-8)7-18-12-5-3-9(6-11(12)14)13(15,16)17/h3,5-6,8,10,18H,2,4,7H2,1H3
InChIKeyHTZYKVHUMBHNBA-UHFFFAOYSA-N
MW293.72 g/mol
LogP4.34
Rot. Bonds3

About 2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline

2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 82834363) has the molecular formula C13H15ClF3NO and a molecular weight of 293.72 g/mol. Its IUPAC name is 2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline
PubChem CID82834363
Molecular FormulaC13H15ClF3NO
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC Name2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCC1CCC(CNc2ccc(C(F)(F)F)cc2Cl)O1
InChIInChI=1S/C13H15ClF3NO/c1-8-2-4-10(19-8)7-18-12-5-3-9(6-11(12)14)13(15,16)17/h3,5-6,8,10,18H,2,4,7H2,1H3
InChIKeyHTZYKVHUMBHNBA-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline (CID 82834363) is 2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline is CC1CCC(CNc2ccc(C(F)(F)F)cc2Cl)O1.
What is the InChIKey of 2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is HTZYKVHUMBHNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO/c1-8-2-4-10(19-8)7-18-12-5-3-9(6-11(12)14)13(15,16)17/h3,5-6,8,10,18H,2,4,7H2,1H3.
What are the key properties of 2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline?
2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 293.72 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-methyloxolan-2-yl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 82834363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).