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

C10H9ClF4O — CID 118818887

IUPAC4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene
SMILESFc1ccc(CCCCl)cc1OC(F)(F)F
InChIInChI=1S/C10H9ClF4O/c11-5-1-2-7-3-4-8(12)9(6-7)16-10(13,14)15/h3-4,6H,1-2,5H2
InChIKeyMZBSVQKXFLRRPW-UHFFFAOYSA-N
MW256.63 g/mol
LogP3.90
Rot. Bonds4

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

4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene (PubChem CID 118818887) has the molecular formula C10H9ClF4O and a molecular weight of 256.63 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene
PubChem CID118818887
Molecular FormulaC10H9ClF4O
Molecular Weight256.63 g/mol
Exact Mass256.03
IUPAC Name4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene
SMILESFc1ccc(CCCCl)cc1OC(F)(F)F
InChIInChI=1S/C10H9ClF4O/c11-5-1-2-7-3-4-8(12)9(6-7)16-10(13,14)15/h3-4,6H,1-2,5H2
InChIKeyMZBSVQKXFLRRPW-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

3-[4-fluoro-3-(trifluoromethoxy)phenyl]propan-1-amine
CID 170878567
4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene
CID 118813236
ethane;4-ethyl-1-fluoro-2-(trifluoromethoxy)benzene
CID 143588899
1-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-methylmethanamine
CID 70907082
1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene
CID 70852240
1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 118813230
1-[4-fluoro-3-(trifluoromethoxy)phenyl]propan-2-amine
CID 170891288
1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene
CID 158134110
1-bromo-4-(3-bromopropyl)-2-(trifluoromethoxy)benzene
CID 119025050
4-(2-aminoethyl)-2-(trifluoromethoxy)phenol
CID 170868556
4-(3-chloropropyl)-2-(difluoromethoxy)phenol
CID 118807022
1-bromo-4-(3-chloropropyl)-2-(difluoromethoxy)benzene
CID 134619284

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene?
The IUPAC name of 4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene (CID 118818887) is 4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene is Fc1ccc(CCCCl)cc1OC(F)(F)F.
What is the InChIKey of 4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene?
The InChIKey is MZBSVQKXFLRRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4O/c11-5-1-2-7-3-4-8(12)9(6-7)16-10(13,14)15/h3-4,6H,1-2,5H2.
What are the key properties of 4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene?
4-(3-chloropropyl)-1-fluoro-2-(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 4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 118818887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).