N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide

C16H21F2NO3 — CID 111102881

IUPACN-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide
SMILESO=C(NCC(O)COc1ccc(F)c(F)c1)C1CCCCC1
InChIInChI=1S/C16H21F2NO3/c17-14-7-6-13(8-15(14)18)22-10-12(20)9-19-16(21)11-4-2-1-3-5-11/h6-8,11-12,20H,1-5,9-10H2,(H,19,21)
InChIKeyYVACFAAOTONQSI-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.40
Rot. Bonds6

About N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide

N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide (PubChem CID 111102881) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide
PubChem CID111102881
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC NameN-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide
SMILESO=C(NCC(O)COc1ccc(F)c(F)c1)C1CCCCC1
InChIInChI=1S/C16H21F2NO3/c17-14-7-6-13(8-15(14)18)22-10-12(20)9-19-16(21)11-4-2-1-3-5-11/h6-8,11-12,20H,1-5,9-10H2,(H,19,21)
InChIKeyYVACFAAOTONQSI-UHFFFAOYSA-N
XLogP2.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclobutanecarboxamide
CID 111102858
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidine-2-carboxamide;hydrochloride
CID 119319070
1-(cyclopentylamino)-3-(3,4-difluorophenoxy)propan-2-ol
CID 111104815
N-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]cyclopentanecarboxamide
CID 94678482
2-[cyclopropyl(methyl)amino]-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]acetamide
CID 111102915
1-(dicyclopropylmethyl)-3-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]urea
CID 111103979
1-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclopropane-1-carboxamide
CID 119775896
3-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]propanamide
CID 119319079
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidine-3-carboxamide
CID 119305008
(2S)-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-2-(dimethylamino)propanamide
CID 71849233
(2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride
CID 119319094
2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylpentanamide;hydrochloride
CID 119775927

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide (CID 111102881) is N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide is O=C(NCC(O)COc1ccc(F)c(F)c1)C1CCCCC1.
What is the InChIKey of N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide?
The InChIKey is YVACFAAOTONQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c17-14-7-6-13(8-15(14)18)22-10-12(20)9-19-16(21)11-4-2-1-3-5-11/h6-8,11-12,20H,1-5,9-10H2,(H,19,21).
What are the key properties of N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide?
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide has a molecular weight of 313.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide is sourced from PubChem (CID 111102881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).