2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol

C11H13ClF3NO — CID 117422615

IUPAC2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol
SMILESNCCCCc1c(O)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H13ClF3NO/c12-9-5-7(11(13,14)15)6-10(17)8(9)3-1-2-4-16/h5-6,17H,1-4,16H2
InChIKeySRZUPVHZRUTPIV-UHFFFAOYSA-N
MW267.68 g/mol
LogP3.35
Rot. Bonds4

About 2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol

2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol (PubChem CID 117422615) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is 2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol
PubChem CID117422615
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC Name2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol
SMILESNCCCCc1c(O)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H13ClF3NO/c12-9-5-7(11(13,14)15)6-10(17)8(9)3-1-2-4-16/h5-6,17H,1-4,16H2
InChIKeySRZUPVHZRUTPIV-UHFFFAOYSA-N
XLogP3.35
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol?
The IUPAC name of 2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol (CID 117422615) is 2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol is NCCCCc1c(O)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol?
The InChIKey is SRZUPVHZRUTPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO/c12-9-5-7(11(13,14)15)6-10(17)8(9)3-1-2-4-16/h5-6,17H,1-4,16H2.
What are the key properties of 2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol?
2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol has a molecular weight of 267.68 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-3-chloro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 117422615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).