1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol

C15H22ClF3O — CID 174717017

IUPAC1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILESCCCCCCl.OCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3O.C5H11Cl/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14;1-2-3-4-5-6/h1,3,5,7,14H,2,4,6H2;2-5H2,1H3
InChIKeyZUBGYTBDJOSJQA-UHFFFAOYSA-N
MW310.79 g/mol
LogP5.05
Rot. Bonds6

About 1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol

1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 174717017) has the molecular formula C15H22ClF3O and a molecular weight of 310.79 g/mol. Its IUPAC name is 1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID174717017
Molecular FormulaC15H22ClF3O
Molecular Weight310.79 g/mol
Exact Mass310.13
IUPAC Name1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILESCCCCCCl.OCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3O.C5H11Cl/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14;1-2-3-4-5-6/h1,3,5,7,14H,2,4,6H2;2-5H2,1H3
InChIKeyZUBGYTBDJOSJQA-UHFFFAOYSA-N
XLogP5.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.79
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol (CID 174717017) is 1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol is CCCCCCl.OCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is ZUBGYTBDJOSJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O.C5H11Cl/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14;1-2-3-4-5-6/h1,3,5,7,14H,2,4,6H2;2-5H2,1H3.
What are the key properties of 1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol?
1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 310.79 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 174717017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).