[1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol

C17H25BrFNO — CID 79123897

IUPAC[1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol
SMILESCCCC1CCC(CN)(C(O)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H25BrFNO/c1-2-3-12-6-8-17(11-20,9-7-12)16(21)14-5-4-13(18)10-15(14)19/h4-5,10,12,16,21H,2-3,6-9,11,20H2,1H3
InChIKeyRQRPKKNLWGVUGM-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.56
Rot. Bonds5

About [1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol

[1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol (PubChem CID 79123897) has the molecular formula C17H25BrFNO and a molecular weight of 358.30 g/mol. Its IUPAC name is [1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol
PubChem CID79123897
Molecular FormulaC17H25BrFNO
Molecular Weight358.30 g/mol
Exact Mass357.11
IUPAC Name[1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol
SMILESCCCC1CCC(CN)(C(O)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H25BrFNO/c1-2-3-12-6-8-17(11-20,9-7-12)16(21)14-5-4-13(18)10-15(14)19/h4-5,10,12,16,21H,2-3,6-9,11,20H2,1H3
InChIKeyRQRPKKNLWGVUGM-UHFFFAOYSA-N
XLogP4.56
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol?
The IUPAC name of [1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol (CID 79123897) is [1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol?
The canonical SMILES for [1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol is CCCC1CCC(CN)(C(O)c2ccc(Br)cc2F)CC1.
What is the InChIKey of [1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol?
The InChIKey is RQRPKKNLWGVUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO/c1-2-3-12-6-8-17(11-20,9-7-12)16(21)14-5-4-13(18)10-15(14)19/h4-5,10,12,16,21H,2-3,6-9,11,20H2,1H3.
What are the key properties of [1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol?
[1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol has a molecular weight of 358.30 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-propylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol is sourced from PubChem (CID 79123897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).