1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane

C15H18ClF3 — CID 63459682

IUPAC1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane
SMILESFC(F)(F)c1cccc(CC2CCCCCC2Cl)c1
InChIInChI=1S/C15H18ClF3/c16-14-8-3-1-2-6-12(14)9-11-5-4-7-13(10-11)15(17,18)19/h4-5,7,10,12,14H,1-3,6,8-9H2
InChIKeyDPWPCAJRNFMVRE-UHFFFAOYSA-N
MW290.76 g/mol
LogP5.44
Rot. Bonds2

About 1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane

1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane (PubChem CID 63459682) has the molecular formula C15H18ClF3 and a molecular weight of 290.76 g/mol. Its IUPAC name is 1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane.

Molecular Properties

Compound Name1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane
PubChem CID63459682
Molecular FormulaC15H18ClF3
Molecular Weight290.76 g/mol
Exact Mass290.10
IUPAC Name1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane
SMILESFC(F)(F)c1cccc(CC2CCCCCC2Cl)c1
InChIInChI=1S/C15H18ClF3/c16-14-8-3-1-2-6-12(14)9-11-5-4-7-13(10-11)15(17,18)19/h4-5,7,10,12,14H,1-3,6,8-9H2
InChIKeyDPWPCAJRNFMVRE-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.76
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane
CID 63510947
1,2-dichloro-4-[(2-chlorocyclohexyl)methyl]benzene
CID 63461674
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110539722
1-benzyl-3-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 110535914
1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040821
2-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 43434076
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578
1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene
CID 86203773
2-cyclopentyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 112569664
2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 43080931

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane?
The IUPAC name of 1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane (CID 63459682) is 1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane.
What is the SMILES notation for 1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane?
The canonical SMILES for 1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane is FC(F)(F)c1cccc(CC2CCCCCC2Cl)c1.
What is the InChIKey of 1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane?
The InChIKey is DPWPCAJRNFMVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3/c16-14-8-3-1-2-6-12(14)9-11-5-4-7-13(10-11)15(17,18)19/h4-5,7,10,12,14H,1-3,6,8-9H2.
What are the key properties of 1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane?
1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane has a molecular weight of 290.76 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane is sourced from PubChem (CID 63459682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).