2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol

C13H17ClF3NO — CID 145131853

IUPAC2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol
SMILESCCC(CO)N(CC)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H17ClF3NO/c1-3-9(8-19)18(4-2)10-5-6-11(12(14)7-10)13(15,16)17/h5-7,9,19H,3-4,8H2,1-2H3
InChIKeyOANUPDBMXQCPOO-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.96
Rot. Bonds5

About 2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol

2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol (PubChem CID 145131853) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol.

Molecular Properties

Compound Name2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol
PubChem CID145131853
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol
SMILESCCC(CO)N(CC)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C13H17ClF3NO/c1-3-9(8-19)18(4-2)10-5-6-11(12(14)7-10)13(15,16)17/h5-7,9,19H,3-4,8H2,1-2H3
InChIKeyOANUPDBMXQCPOO-UHFFFAOYSA-N
XLogP3.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol?
The IUPAC name of 2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol (CID 145131853) is 2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol.
What is the SMILES notation for 2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol?
The canonical SMILES for 2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol is CCC(CO)N(CC)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol?
The InChIKey is OANUPDBMXQCPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-3-9(8-19)18(4-2)10-5-6-11(12(14)7-10)13(15,16)17/h5-7,9,19H,3-4,8H2,1-2H3.
What are the key properties of 2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol?
2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol has a molecular weight of 295.73 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-ethyl-4-(trifluoromethyl)anilino]butan-1-ol is sourced from PubChem (CID 145131853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).