(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol

C12H15F3N2O3 — CID 79009451

IUPAC(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)CCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15F3N2O3/c1-8(18)9-3-4-10(11(7-9)17(19)20)16(2)6-5-12(13,14)15/h3-4,7-8,18H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyXKUPKLRESYRFNB-QMMMGPOBSA-N
MW292.26 g/mol
LogP3.04
Rot. Bonds5

About (1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol

(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol (PubChem CID 79009451) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is (1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
PubChem CID79009451
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)CCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15F3N2O3/c1-8(18)9-3-4-10(11(7-9)17(19)20)16(2)6-5-12(13,14)15/h3-4,7-8,18H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyXKUPKLRESYRFNB-QMMMGPOBSA-N
XLogP3.04
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163
(1S)-1-[3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]phenyl]ethanol
CID 79009341
(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol
CID 104869735
3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
CID 112737697
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330
1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708
(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78939622

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol (CID 79009451) is (1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol is C[C@H](O)c1ccc(N(C)CCC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is XKUPKLRESYRFNB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-8(18)9-3-4-10(11(7-9)17(19)20)16(2)6-5-12(13,14)15/h3-4,7-8,18H,5-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol?
(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 292.26 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 79009451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).