1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene

C18H14ClFO — CID 81289253

IUPAC1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene
SMILESCOc1cc(C(Cl)c2cccc3ccccc23)ccc1F
InChIInChI=1S/C18H14ClFO/c1-21-17-11-13(9-10-16(17)20)18(19)15-8-4-6-12-5-2-3-7-14(12)15/h2-11,18H,1H3
InChIKeyYAPHVRFNFCZRPD-UHFFFAOYSA-N
MW300.76 g/mol
LogP5.32
Rot. Bonds3

About 1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene

1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene (PubChem CID 81289253) has the molecular formula C18H14ClFO and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene.

Molecular Properties

Compound Name1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene
PubChem CID81289253
Molecular FormulaC18H14ClFO
Molecular Weight300.76 g/mol
Exact Mass300.07
IUPAC Name1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene
SMILESCOc1cc(C(Cl)c2cccc3ccccc23)ccc1F
InChIInChI=1S/C18H14ClFO/c1-21-17-11-13(9-10-16(17)20)18(19)15-8-4-6-12-5-2-3-7-14(12)15/h2-11,18H,1H3
InChIKeyYAPHVRFNFCZRPD-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.76
LogP ≤ 55.32
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-[chloro-(4-chloro-3-fluorophenyl)methyl]naphthalene
CID 107991910
(3-fluoro-4-methoxyphenyl)-naphthalen-1-ylmethanol
CID 61080907
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene
CID 81284211
2-[2-chloro-2-(4-fluoro-3-methoxyphenyl)ethyl]-1,3-difluorobenzene
CID 81284969
4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene
CID 81289227
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879803
1-[chloro-(3-chloro-5-methylphenyl)methyl]naphthalene
CID 81325201
2-[chloro-(3,4-dimethoxyphenyl)methyl]-1,3-difluorobenzene
CID 61081731
2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanol
CID 164892453
(4-fluoro-3-methoxyphenyl)-(4-methoxyphenyl)methanol
CID 81285020
4-[chloro-(2-iodophenyl)methyl]-1,2-dimethoxybenzene
CID 61082755
1-benzothiophen-7-yl-(4-fluoro-3-methoxyphenyl)methanamine
CID 105021772

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene?
The IUPAC name of 1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene (CID 81289253) is 1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene.
What is the SMILES notation for 1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene?
The canonical SMILES for 1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene is COc1cc(C(Cl)c2cccc3ccccc23)ccc1F.
What is the InChIKey of 1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene?
The InChIKey is YAPHVRFNFCZRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFO/c1-21-17-11-13(9-10-16(17)20)18(19)15-8-4-6-12-5-2-3-7-14(12)15/h2-11,18H,1H3.
What are the key properties of 1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene?
1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene has a molecular weight of 300.76 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-fluoro-3-methoxyphenyl)methyl]naphthalene is sourced from PubChem (CID 81289253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).