1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene

C10H9ClF4O — CID 118813230

IUPAC1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene
SMILESFc1cc(OC(F)(F)F)ccc1CCCCl
InChIInChI=1S/C10H9ClF4O/c11-5-1-2-7-3-4-8(6-9(7)12)16-10(13,14)15/h3-4,6H,1-2,5H2
InChIKeyBEGOQHSMFYMKEI-UHFFFAOYSA-N
MW256.63 g/mol
LogP3.90
Rot. Bonds4

About 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene

1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene (PubChem CID 118813230) has the molecular formula C10H9ClF4O and a molecular weight of 256.63 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene
PubChem CID118813230
Molecular FormulaC10H9ClF4O
Molecular Weight256.63 g/mol
Exact Mass256.03
IUPAC Name1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene
SMILESFc1cc(OC(F)(F)F)ccc1CCCCl
InChIInChI=1S/C10H9ClF4O/c11-5-1-2-7-3-4-8(6-9(7)12)16-10(13,14)15/h3-4,6H,1-2,5H2
InChIKeyBEGOQHSMFYMKEI-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.63
LogP ≤ 53.90
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

1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene
CID 166641360
2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657979
1-(3-chloropropyl)-2,3,4-trifluorobenzene
CID 53433999
(E)-3-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 118819656
2-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 83410120
1-(chloromethyl)-2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118811245
2-(3-aminopropyl)-4-(trifluoromethoxy)aniline
CID 170867746
4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene
CID 118818887
1-fluoro-2-(fluoromethyl)-4-(trifluoromethoxy)benzene
CID 130935910
2-(chloromethyl)-1-ethyl-4-(trifluoromethoxy)benzene
CID 170998693
(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid
CID 97109406
1-bromo-2-(3-bromopropyl)-4-(trifluoromethoxy)benzene
CID 118800457

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene (CID 118813230) is 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene is Fc1cc(OC(F)(F)F)ccc1CCCCl.
What is the InChIKey of 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene?
The InChIKey is BEGOQHSMFYMKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4O/c11-5-1-2-7-3-4-8(6-9(7)12)16-10(13,14)15/h3-4,6H,1-2,5H2.
What are the key properties of 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene?
1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene has a molecular weight of 256.63 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 118813230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).