N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline

C16H16F4NO3P — CID 2067070

IUPACN-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCOP(=O)(OC)[C@@H](Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C16H16F4NO3P/c1-23-25(22,24-2)15(11-6-8-13(17)9-7-11)21-14-5-3-4-12(10-14)16(18,19)20/h3-10,15,21H,1-2H3/t15-/m1/s1
InChIKeyLBWCPQUBOGZPEI-OAHLLOKOSA-N
MW377.27 g/mol
LogP5.44
Rot. Bonds6

About N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline

N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 2067070) has the molecular formula C16H16F4NO3P and a molecular weight of 377.27 g/mol. Its IUPAC name is N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID2067070
Molecular FormulaC16H16F4NO3P
Molecular Weight377.27 g/mol
Exact Mass377.08
IUPAC NameN-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCOP(=O)(OC)[C@@H](Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C16H16F4NO3P/c1-23-25(22,24-2)15(11-6-8-13(17)9-7-11)21-14-5-3-4-12(10-14)16(18,19)20/h3-10,15,21H,1-2H3/t15-/m1/s1
InChIKeyLBWCPQUBOGZPEI-OAHLLOKOSA-N
XLogP5.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.27
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-fluorophenyl)propyl]-3-(trifluoromethyl)aniline
CID 43095598
N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54806053
N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 7059877
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
5-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34754187
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 83058691
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(trifluoromethyl)aniline
CID 43758490
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline
CID 4152791
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
methyl 2-(4-fluorophenyl)-2-(3-methylanilino)acetate
CID 60993493
(2S)-2-(4-fluorophenoxy)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 28578484

Frequently Asked Questions

What is the IUPAC name of N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline (CID 2067070) is N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline is COP(=O)(OC)[C@@H](Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is LBWCPQUBOGZPEI-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16F4NO3P/c1-23-25(22,24-2)15(11-6-8-13(17)9-7-11)21-14-5-3-4-12(10-14)16(18,19)20/h3-10,15,21H,1-2H3/t15-/m1/s1.
What are the key properties of N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline?
N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 377.27 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 2067070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).