N-decyl-2-nitro-4-(trifluoromethyl)aniline

C17H25F3N2O2 — CID 162019494

IUPACN-decyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCCCCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25F3N2O2/c1-2-3-4-5-6-7-8-9-12-21-15-11-10-14(17(18,19)20)13-16(15)22(23)24/h10-11,13,21H,2-9,12H2,1H3
InChIKeyOJSZEPPANLABPN-UHFFFAOYSA-N
MW346.39 g/mol
LogP6.17
Rot. Bonds11

About N-decyl-2-nitro-4-(trifluoromethyl)aniline

N-decyl-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 162019494) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-decyl-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-decyl-2-nitro-4-(trifluoromethyl)aniline
PubChem CID162019494
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC NameN-decyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCCCCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25F3N2O2/c1-2-3-4-5-6-7-8-9-12-21-15-11-10-14(17(18,19)20)13-16(15)22(23)24/h10-11,13,21H,2-9,12H2,1H3
InChIKeyOJSZEPPANLABPN-UHFFFAOYSA-N
XLogP6.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
2-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline
CID 129162275
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
2-nitro-N-pent-3-ynyl-4-(trifluoromethyl)aniline
CID 115978092
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447

Frequently Asked Questions

What is the IUPAC name of N-decyl-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-decyl-2-nitro-4-(trifluoromethyl)aniline (CID 162019494) is N-decyl-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-decyl-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-decyl-2-nitro-4-(trifluoromethyl)aniline is CCCCCCCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-decyl-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is OJSZEPPANLABPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-2-3-4-5-6-7-8-9-12-21-15-11-10-14(17(18,19)20)13-16(15)22(23)24/h10-11,13,21H,2-9,12H2,1H3.
What are the key properties of N-decyl-2-nitro-4-(trifluoromethyl)aniline?
N-decyl-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 346.39 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 162019494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).