1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene

C16H14ClF3O — CID 14519553

IUPAC1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1OC(CCCl)c1ccccc1
InChIInChI=1S/C16H14ClF3O/c17-11-10-14(12-6-2-1-3-7-12)21-15-9-5-4-8-13(15)16(18,19)20/h1-9,14H,10-11H2
InChIKeyBXVHBWAOTPVCKM-UHFFFAOYSA-N
MW314.73 g/mol
LogP5.45
Rot. Bonds5

About 1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene

1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene (PubChem CID 14519553) has the molecular formula C16H14ClF3O and a molecular weight of 314.73 g/mol. Its IUPAC name is 1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene
PubChem CID14519553
Molecular FormulaC16H14ClF3O
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1OC(CCCl)c1ccccc1
InChIInChI=1S/C16H14ClF3O/c17-11-10-14(12-6-2-1-3-7-12)21-15-9-5-4-8-13(15)16(18,19)20/h1-9,14H,10-11H2
InChIKeyBXVHBWAOTPVCKM-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.73
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-phenyl-3-[2-(trifluoromethyl)phenoxy]propyl]butan-1-amine
CID 19025855
1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
CID 14054163
1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
1-[(1S)-3-chloro-1-phenoxypropyl]-4-fluorobenzene
CID 39364379
3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 22489955
4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline
CID 58612383
1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene
CID 22225851
1-nonan-2-yloxy-2-(trifluoromethyl)benzene
CID 130445178
1-(trifluoromethyl)-2-undecan-2-yloxybenzene
CID 150002093
3-chloro-7-(3-chloro-1-phenylpropoxy)-4-fluoro-1-benzothiophene
CID 22171160
N-methyl-4-[2-(trifluoromethyl)phenoxy]pentan-1-amine
CID 62451276
1-chloro-4-[(1R)-3-chloro-1-phenoxypropyl]benzene
CID 39380952

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene (CID 14519553) is 1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene is FC(F)(F)c1ccccc1OC(CCCl)c1ccccc1.
What is the InChIKey of 1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene?
The InChIKey is BXVHBWAOTPVCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3O/c17-11-10-14(12-6-2-1-3-7-12)21-15-9-5-4-8-13(15)16(18,19)20/h1-9,14H,10-11H2.
What are the key properties of 1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene?
1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene has a molecular weight of 314.73 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 14519553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).