N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine

C14H17F3N2O2 — CID 43434614

IUPACN-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-4-6-12(7-5-11)18-9-10-2-1-3-13(8-10)19(20)21/h1-3,8,11-12,18H,4-7,9H2
InChIKeyDENAEIHTZUSKCK-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.81
Rot. Bonds4

About N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine

N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 43434614) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID43434614
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC NameN-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-4-6-12(7-5-11)18-9-10-2-1-3-13(8-10)19(20)21/h1-3,8,11-12,18H,4-7,9H2
InChIKeyDENAEIHTZUSKCK-UHFFFAOYSA-N
XLogP3.81
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
N-[[3-(3-nitrophenoxy)phenyl]methyl]cyclopropanamine
CID 63942130
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
CID 114155136
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
N-[[3-[cyclopropyl(difluoro)methyl]phenyl]methyl]cyclopropanamine
CID 116992767

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine (CID 43434614) is N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine is O=[N+]([O-])c1cccc(CNC2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is DENAEIHTZUSKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)11-4-6-12(7-5-11)18-9-10-2-1-3-13(8-10)19(20)21/h1-3,8,11-12,18H,4-7,9H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 302.30 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 43434614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).