1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile

C15H17ClFNO — CID 114867052

IUPAC1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(Cl)cc2F)CCCCCC1
InChIInChI=1S/C15H17ClFNO/c16-11-5-6-12(13(17)9-11)14(19)15(10-18)7-3-1-2-4-8-15/h5-6,9,14,19H,1-4,7-8H2
InChIKeyCLEGBIPRBMYFJT-UHFFFAOYSA-N
MW281.76 g/mol
LogP4.38
Rot. Bonds2

About 1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile

1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile (PubChem CID 114867052) has the molecular formula C15H17ClFNO and a molecular weight of 281.76 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
PubChem CID114867052
Molecular FormulaC15H17ClFNO
Molecular Weight281.76 g/mol
Exact Mass281.10
IUPAC Name1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(Cl)cc2F)CCCCCC1
InChIInChI=1S/C15H17ClFNO/c16-11-5-6-12(13(17)9-11)14(19)15(10-18)7-3-1-2-4-8-15/h5-6,9,14,19H,1-4,7-8H2
InChIKeyCLEGBIPRBMYFJT-UHFFFAOYSA-N
XLogP4.38
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603513
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 114076318
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136424
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79132656
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603678
3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114867087
3-[(2,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715743
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79137164
(4-chloro-2-fluorophenyl)-(1-ethoxycyclohexyl)methanol
CID 116753618
3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile
CID 170152009

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile (CID 114867052) is 1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile is N#CC1(C(O)c2ccc(Cl)cc2F)CCCCCC1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The InChIKey is CLEGBIPRBMYFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO/c16-11-5-6-12(13(17)9-11)14(19)15(10-18)7-3-1-2-4-8-15/h5-6,9,14,19H,1-4,7-8H2.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile?
1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile has a molecular weight of 281.76 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 114867052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).