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

C17H25BrFNO — CID 79123896

IUPAC[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol
SMILESCC(C)C1CCC(CN)(C(O)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H25BrFNO/c1-11(2)12-5-7-17(10-20,8-6-12)16(21)14-4-3-13(18)9-15(14)19/h3-4,9,11-12,16,21H,5-8,10,20H2,1-2H3
InChIKeyVAQZIQNVHRASIO-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.41
Rot. Bonds4

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

[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol (PubChem CID 79123896) has the molecular formula C17H25BrFNO and a molecular weight of 358.30 g/mol. Its IUPAC name is [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol
PubChem CID79123896
Molecular FormulaC17H25BrFNO
Molecular Weight358.30 g/mol
Exact Mass357.11
IUPAC Name[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol
SMILESCC(C)C1CCC(CN)(C(O)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H25BrFNO/c1-11(2)12-5-7-17(10-20,8-6-12)16(21)14-4-3-13(18)9-15(14)19/h3-4,9,11-12,16,21H,5-8,10,20H2,1-2H3
InChIKeyVAQZIQNVHRASIO-UHFFFAOYSA-N
XLogP4.41
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol?
The IUPAC name of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol (CID 79123896) is [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol?
The canonical SMILES for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol is CC(C)C1CCC(CN)(C(O)c2ccc(Br)cc2F)CC1.
What is the InChIKey of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol?
The InChIKey is VAQZIQNVHRASIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO/c1-11(2)12-5-7-17(10-20,8-6-12)16(21)14-4-3-13(18)9-15(14)19/h3-4,9,11-12,16,21H,5-8,10,20H2,1-2H3.
What are the key properties of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol?
[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol has a molecular weight of 358.30 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(4-bromo-2-fluorophenyl)methanol is sourced from PubChem (CID 79123896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).