N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide

C14H15F3N2O4 — CID 111471387

IUPACN-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
SMILESO=C(NCC1CCCC1O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N2O4/c15-14(16,17)9-4-5-10(11(6-9)19(22)23)13(21)18-7-8-2-1-3-12(8)20/h4-6,8,12,20H,1-3,7H2,(H,18,21)
InChIKeyKXTQPPDEEXCXCX-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.50
Rot. Bonds4

About N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide

N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide (PubChem CID 111471387) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
PubChem CID111471387
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC NameN-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
SMILESO=C(NCC1CCCC1O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N2O4/c15-14(16,17)9-4-5-10(11(6-9)19(22)23)13(21)18-7-8-2-1-3-12(8)20/h4-6,8,12,20H,1-3,7H2,(H,18,21)
InChIKeyKXTQPPDEEXCXCX-UHFFFAOYSA-N
XLogP2.50
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride
CID 119428141
2-nitro-N-[(1R,3S)-1-oxothiolan-3-yl]-4-(trifluoromethyl)benzamide
CID 96526257
2-nitro-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzamide
CID 119448305
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 114313778
2-amino-N-[(2-hydroxycyclopentyl)methyl]-6-nitrobenzamide
CID 110014804
N-[(2-methylfuran-3-yl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 71995090
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide
CID 143467098

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide (CID 111471387) is N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide is O=C(NCC1CCCC1O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide?
The InChIKey is KXTQPPDEEXCXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c15-14(16,17)9-4-5-10(11(6-9)19(22)23)13(21)18-7-8-2-1-3-12(8)20/h4-6,8,12,20H,1-3,7H2,(H,18,21).
What are the key properties of N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide?
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide has a molecular weight of 332.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 111471387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).