(3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate

C14H17F2NO2 — CID 134517088

IUPAC(3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESNCC1CCC(C(=O)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H17F2NO2/c15-12-6-5-11(7-13(12)16)19-14(18)10-3-1-9(8-17)2-4-10/h5-7,9-10H,1-4,8,17H2
InChIKeyWRFXEOIOHCFTBI-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.64
Rot. Bonds3

About (3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate

(3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate (PubChem CID 134517088) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
PubChem CID134517088
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name(3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESNCC1CCC(C(=O)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H17F2NO2/c15-12-6-5-11(7-13(12)16)19-14(18)10-3-1-9(8-17)2-4-10/h5-7,9-10H,1-4,8,17H2
InChIKeyWRFXEOIOHCFTBI-UHFFFAOYSA-N
XLogP2.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of (3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate (CID 134517088) is (3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate is NCC1CCC(C(=O)Oc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate?
The InChIKey is WRFXEOIOHCFTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c15-12-6-5-11(7-13(12)16)19-14(18)10-3-1-9(8-17)2-4-10/h5-7,9-10H,1-4,8,17H2.
What are the key properties of (3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate?
(3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate has a molecular weight of 269.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134517088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).