N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine

C15H16F3N3O3 — CID 119043768

IUPACN-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
SMILESO=[N+]([O-])c1ccc2oc(CNC3CCCCC3C(F)(F)F)nc2c1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)10-3-1-2-4-11(10)19-8-14-20-12-7-9(21(22)23)5-6-13(12)24-14/h5-7,10-11,19H,1-4,8H2
InChIKeyRWUSNRXKSNUGNO-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.95
Rot. Bonds4

About N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine

N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 119043768) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
PubChem CID119043768
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC NameN-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
SMILESO=[N+]([O-])c1ccc2oc(CNC3CCCCC3C(F)(F)F)nc2c1
InChIInChI=1S/C15H16F3N3O3/c16-15(17,18)10-3-1-2-4-11(10)19-8-14-20-12-7-9(21(22)23)5-6-13(12)24-14/h5-7,10-11,19H,1-4,8H2
InChIKeyRWUSNRXKSNUGNO-UHFFFAOYSA-N
XLogP3.95
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(2-nitrophenyl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 43730633
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol
CID 111913109
2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64757267
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 75424908
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol
CID 111912633
(1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide
CID 96830789
3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 71975112
(3R)-3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 96831190
(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760836
3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 106136778
4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile
CID 23296515

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine (CID 119043768) is N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine is O=[N+]([O-])c1ccc2oc(CNC3CCCCC3C(F)(F)F)nc2c1.
What is the InChIKey of N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is RWUSNRXKSNUGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c16-15(17,18)10-3-1-2-4-11(10)19-8-14-20-12-7-9(21(22)23)5-6-13(12)24-14/h5-7,10-11,19H,1-4,8H2.
What are the key properties of N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine?
N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 343.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 119043768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).