[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine

C11H13F3N2O3 — CID 115513068

IUPAC[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
SMILESNCc1ccc(OCCCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)4-1-5-19-10-3-2-8(7-15)6-9(10)16(17)18/h2-3,6H,1,4-5,7,15H2
InChIKeyIILGACOMKFVEKD-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.77
Rot. Bonds6

About [3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine

[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine (PubChem CID 115513068) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is [3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
PubChem CID115513068
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
SMILESNCc1ccc(OCCCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13F3N2O3/c12-11(13,14)4-1-5-19-10-3-2-8(7-15)6-9(10)16(17)18/h2-3,6H,1,4-5,7,15H2
InChIKeyIILGACOMKFVEKD-UHFFFAOYSA-N
XLogP2.77
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze [3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514392
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 54958360
[3-nitro-4-(2-pyridin-4-ylethoxy)phenyl]methanamine
CID 60891665
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60877749
[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine
CID 62116368
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine?
The IUPAC name of [3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine (CID 115513068) is [3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine.
What is the SMILES notation for [3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine?
The canonical SMILES for [3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine is NCc1ccc(OCCCC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine?
The InChIKey is IILGACOMKFVEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c12-11(13,14)4-1-5-19-10-3-2-8(7-15)6-9(10)16(17)18/h2-3,6H,1,4-5,7,15H2.
What are the key properties of [3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine?
[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine has a molecular weight of 278.23 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine is sourced from PubChem (CID 115513068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).