2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene

C17H17ClF2 — CID 105376010

IUPAC2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C17H17ClF2/c1-12-5-6-17(20)10-15(12)8-14(11-18)7-13-3-2-4-16(19)9-13/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyDHZNPTCYVWTWNO-UHFFFAOYSA-N
MW294.77 g/mol
LogP4.91
Rot. Bonds5

About 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene

2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene (PubChem CID 105376010) has the molecular formula C17H17ClF2 and a molecular weight of 294.77 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
PubChem CID105376010
Molecular FormulaC17H17ClF2
Molecular Weight294.77 g/mol
Exact Mass294.10
IUPAC Name2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1CC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C17H17ClF2/c1-12-5-6-17(20)10-15(12)8-14(11-18)7-13-3-2-4-16(19)9-13/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyDHZNPTCYVWTWNO-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376013
2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 106870664
1-(5-fluoro-2-methylphenyl)-3-(3-fluorophenyl)propan-2-amine
CID 105373749
2-[(3-chlorophenyl)methyl]-3-(5-fluoro-2-methylphenyl)propan-1-ol
CID 105375957
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
CID 66034591
1-[2-(chloromethyl)pentyl]-3-fluorobenzene
CID 66034090
2-[(4-fluoro-2-methylphenyl)methyl]-3-(3-fluorophenyl)propan-1-ol
CID 114349827
1-chloro-3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66048137
2-[(3-fluorophenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 62530380
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
2-[(3-bromophenyl)methyl]-3-(5-fluoro-2-methylphenyl)-N-methylpropan-1-amine
CID 105374882
2-[(3,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)propan-1-amine
CID 62529396

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene (CID 105376010) is 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene is Cc1ccc(F)cc1CC(CCl)Cc1cccc(F)c1.
What is the InChIKey of 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene?
The InChIKey is DHZNPTCYVWTWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2/c1-12-5-6-17(20)10-15(12)8-14(11-18)7-13-3-2-4-16(19)9-13/h2-6,9-10,14H,7-8,11H2,1H3.
What are the key properties of 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene?
2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene has a molecular weight of 294.77 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 105376010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).