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

C14H19F3N2O2 — CID 43805027

IUPACN-heptyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19F3N2O2/c1-2-3-4-5-6-9-18-12-8-7-11(14(15,16)17)10-13(12)19(20)21/h7-8,10,18H,2-6,9H2,1H3
InChIKeyBUORDHGRSPKNMI-UHFFFAOYSA-N
MW304.31 g/mol
LogP5.00
Rot. Bonds8

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

N-heptyl-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 43805027) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-heptyl-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-heptyl-2-nitro-4-(trifluoromethyl)aniline
PubChem CID43805027
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC NameN-heptyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19F3N2O2/c1-2-3-4-5-6-9-18-12-8-7-11(14(15,16)17)10-13(12)19(20)21/h7-8,10,18H,2-6,9H2,1H3
InChIKeyBUORDHGRSPKNMI-UHFFFAOYSA-N
XLogP5.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 55.00
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-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
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-heptyl-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-heptyl-2-nitro-4-(trifluoromethyl)aniline (CID 43805027) is N-heptyl-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-heptyl-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-heptyl-2-nitro-4-(trifluoromethyl)aniline is CCCCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-heptyl-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is BUORDHGRSPKNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-2-3-4-5-6-9-18-12-8-7-11(14(15,16)17)10-13(12)19(20)21/h7-8,10,18H,2-6,9H2,1H3.
What are the key properties of N-heptyl-2-nitro-4-(trifluoromethyl)aniline?
N-heptyl-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 304.31 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 43805027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).