2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline

C16H15ClF3N — CID 43106212

IUPAC2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline
SMILESCCC(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C16H15ClF3N/c1-2-14(11-6-4-3-5-7-11)21-15-10-12(16(18,19)20)8-9-13(15)17/h3-10,14,21H,2H2,1H3
InChIKeyDHUKXZDDKSQCEN-UHFFFAOYSA-N
MW313.75 g/mol
LogP5.92
Rot. Bonds4

About 2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline

2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline (PubChem CID 43106212) has the molecular formula C16H15ClF3N and a molecular weight of 313.75 g/mol. Its IUPAC name is 2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline
PubChem CID43106212
Molecular FormulaC16H15ClF3N
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC Name2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline
SMILESCCC(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C16H15ClF3N/c1-2-14(11-6-4-3-5-7-11)21-15-10-12(16(18,19)20)8-9-13(15)17/h3-10,14,21H,2H2,1H3
InChIKeyDHUKXZDDKSQCEN-UHFFFAOYSA-N
XLogP5.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.75
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline (CID 43106212) is 2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline is CCC(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline?
The InChIKey is DHUKXZDDKSQCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N/c1-2-14(11-6-4-3-5-7-11)21-15-10-12(16(18,19)20)8-9-13(15)17/h3-10,14,21H,2H2,1H3.
What are the key properties of 2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline?
2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline has a molecular weight of 313.75 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43106212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).