1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol

C14H20ClFO — CID 112653134

IUPAC1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol
SMILESCCCCCC(C)(O)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H20ClFO/c1-3-4-5-9-14(2,17)10-11-7-6-8-12(16)13(11)15/h6-8,17H,3-5,9-10H2,1-2H3
InChIKeyFEIGXXNJJLLJLQ-UHFFFAOYSA-N
MW258.76 g/mol
LogP4.35
Rot. Bonds6

About 1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol

1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol (PubChem CID 112653134) has the molecular formula C14H20ClFO and a molecular weight of 258.76 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol
PubChem CID112653134
Molecular FormulaC14H20ClFO
Molecular Weight258.76 g/mol
Exact Mass258.12
IUPAC Name1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol
SMILESCCCCCC(C)(O)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H20ClFO/c1-3-4-5-9-14(2,17)10-11-7-6-8-12(16)13(11)15/h6-8,17H,3-5,9-10H2,1-2H3
InChIKeyFEIGXXNJJLLJLQ-UHFFFAOYSA-N
XLogP4.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.76
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-3-fluorophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
CID 116535931
1-(2,3-difluorophenyl)-2-methylheptan-2-ol
CID 80557812
1-(2-fluorophenyl)-2-methylhexan-2-ol
CID 114832673
1-(2-chloro-3-fluorophenyl)-2-phenylpentan-2-ol
CID 115983354
1-(2-chloro-3-fluorophenyl)-2-phenylpropan-2-ol
CID 112652939
4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal
CID 112653106
2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene
CID 112654877
1-(2-chloro-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-ol
CID 112652946
1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
CID 112654957
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)-2-methylpropan-2-ol
CID 107307675
1-(2-chloro-3-fluorophenyl)-2-methyl-3-(2-methylpropylamino)propan-2-ol
CID 112654826
3-(2-chloro-3-fluorophenyl)-2,2-difluoropropanoic acid
CID 162738183

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol (CID 112653134) is 1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol is CCCCCC(C)(O)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol?
The InChIKey is FEIGXXNJJLLJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO/c1-3-4-5-9-14(2,17)10-11-7-6-8-12(16)13(11)15/h6-8,17H,3-5,9-10H2,1-2H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol?
1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol has a molecular weight of 258.76 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol is sourced from PubChem (CID 112653134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).