4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile

C15H11ClFNO — CID 114481658

IUPAC4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H11ClFNO/c1-10-6-11(8-18)2-3-12(10)9-19-13-4-5-14(16)15(17)7-13/h2-7H,9H2,1H3
InChIKeyLOGLXAKEPFFJPN-UHFFFAOYSA-N
MW275.71 g/mol
LogP4.24
Rot. Bonds3

About 4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile

4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile (PubChem CID 114481658) has the molecular formula C15H11ClFNO and a molecular weight of 275.71 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
PubChem CID114481658
Molecular FormulaC15H11ClFNO
Molecular Weight275.71 g/mol
Exact Mass275.05
IUPAC Name4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H11ClFNO/c1-10-6-11(8-18)2-3-12(10)9-19-13-4-5-14(16)15(17)7-13/h2-7H,9H2,1H3
InChIKeyLOGLXAKEPFFJPN-UHFFFAOYSA-N
XLogP4.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481636
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65317709

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile (CID 114481658) is 4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile?
The InChIKey is LOGLXAKEPFFJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO/c1-10-6-11(8-18)2-3-12(10)9-19-13-4-5-14(16)15(17)7-13/h2-7H,9H2,1H3.
What are the key properties of 4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile?
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile has a molecular weight of 275.71 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).