3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol

C16H24F2N2O — CID 67296743

IUPAC3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol
SMILESCN(c1cccc(C(O)CCN)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H24F2N2O/c1-20(13-5-8-16(17,18)9-6-13)14-4-2-3-12(11-14)15(21)7-10-19/h2-4,11,13,15,21H,5-10,19H2,1H3
InChIKeyTUXVKIULOVPLDU-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.08
Rot. Bonds5

About 3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol

3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol (PubChem CID 67296743) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol
PubChem CID67296743
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol
SMILESCN(c1cccc(C(O)CCN)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H24F2N2O/c1-20(13-5-8-16(17,18)9-6-13)14-4-2-3-12(11-14)15(21)7-10-19/h2-4,11,13,15,21H,5-10,19H2,1H3
InChIKeyTUXVKIULOVPLDU-UHFFFAOYSA-N
XLogP3.08
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol (CID 67296743) is 3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol is CN(c1cccc(C(O)CCN)c1)C1CCC(F)(F)CC1.
What is the InChIKey of 3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol?
The InChIKey is TUXVKIULOVPLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-20(13-5-8-16(17,18)9-6-13)14-4-2-3-12(11-14)15(21)7-10-19/h2-4,11,13,15,21H,5-10,19H2,1H3.
What are the key properties of 3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol?
3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol has a molecular weight of 298.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[(4,4-difluorocyclohexyl)-methylamino]phenyl]propan-1-ol is sourced from PubChem (CID 67296743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).