4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol

C18H26ClFO — CID 114852298

IUPAC4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C18H26ClFO/c1-17(2,3)14-5-4-9-18(21,10-8-14)12-13-6-7-15(19)11-16(13)20/h6-7,11,14,21H,4-5,8-10,12H2,1-3H3
InChIKeyNZKLMLKDBVHFQR-UHFFFAOYSA-N
MW312.86 g/mol
LogP5.38
Rot. Bonds2

About 4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol

4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol (PubChem CID 114852298) has the molecular formula C18H26ClFO and a molecular weight of 312.86 g/mol. Its IUPAC name is 4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol
PubChem CID114852298
Molecular FormulaC18H26ClFO
Molecular Weight312.86 g/mol
Exact Mass312.17
IUPAC Name4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol
SMILESCC(C)(C)C1CCCC(O)(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C18H26ClFO/c1-17(2,3)14-5-4-9-18(21,10-8-14)12-13-6-7-15(19)11-16(13)20/h6-7,11,14,21H,4-5,8-10,12H2,1-3H3
InChIKeyNZKLMLKDBVHFQR-UHFFFAOYSA-N
XLogP5.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.86
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-chloro-2-fluorophenyl)methyl]cyclobutan-1-ol
CID 114852385
4-tert-butyl-1-[(2,5-dichlorophenyl)methyl]cyclohexan-1-ol
CID 65316707
4-tert-butyl-1-[(2,6-dichlorophenyl)methyl]cycloheptan-1-ol
CID 65151667
1-[(4-chloro-2-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol
CID 114861684
4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol
CID 114852273
4-tert-butyl-1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883412
3-[(4-chloro-2-fluorophenyl)methyl]-1-methylpiperidin-3-ol
CID 114852550
4-[(4-chloro-2-fluorophenyl)methyl]-1-ethylazepan-4-ol
CID 114852276
1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol
CID 79699253
1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 64759664
1-[(4-bromo-2-fluorophenyl)methyl]-4-propylcycloheptan-1-ol
CID 65151861
1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol
CID 65094519

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol?
The IUPAC name of 4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol (CID 114852298) is 4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol.
What is the SMILES notation for 4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol?
The canonical SMILES for 4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol is CC(C)(C)C1CCCC(O)(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol?
The InChIKey is NZKLMLKDBVHFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFO/c1-17(2,3)14-5-4-9-18(21,10-8-14)12-13-6-7-15(19)11-16(13)20/h6-7,11,14,21H,4-5,8-10,12H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol?
4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol has a molecular weight of 312.86 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol is sourced from PubChem (CID 114852298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).