N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline

C15H14ClF3NO3P — CID 11862866

IUPACN-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline
SMILESCc1ccc(N[P@](=O)(OCC(F)(F)F)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H14ClF3NO3P/c1-11-2-6-13(7-3-11)20-24(21,22-10-15(17,18)19)23-14-8-4-12(16)5-9-14/h2-9H,10H2,1H3,(H,20,21)/t24-/m0/s1
InChIKeyOFHFVTSEKPMTRQ-DEOSSOPVSA-N
MW379.70 g/mol
LogP5.83
Rot. Bonds6

About N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline

N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline (PubChem CID 11862866) has the molecular formula C15H14ClF3NO3P and a molecular weight of 379.70 g/mol. Its IUPAC name is N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline.

Molecular Properties

Compound NameN-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline
PubChem CID11862866
Molecular FormulaC15H14ClF3NO3P
Molecular Weight379.70 g/mol
Exact Mass379.04
IUPAC NameN-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline
SMILESCc1ccc(N[P@](=O)(OCC(F)(F)F)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H14ClF3NO3P/c1-11-2-6-13(7-3-11)20-24(21,22-10-15(17,18)19)23-14-8-4-12(16)5-9-14/h2-9H,10H2,1H3,(H,20,21)/t24-/m0/s1
InChIKeyOFHFVTSEKPMTRQ-DEOSSOPVSA-N
XLogP5.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.70
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenoxy)-methylphosphoryl]-4-methylaniline
CID 11860048
N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline
CID 2067688
N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline
CID 11860033
N-bis(4-chlorophenoxy)phosphoryl-2-propoxyaniline
CID 2272799
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(4-methylphenyl)urea
CID 841025
N-diphenoxyphosphoryl-4-(trifluoromethylsulfanyl)aniline
CID 2249207
N-bis(4-chlorophenoxy)phosphoryl-5-chloro-2-methoxyaniline
CID 2066688
N-[chloro-(4-methylphenoxy)phosphoryl]-N-methylmethanamine
CID 10585736
N-[chloro-(4-chlorophenoxy)phosphoryl]methanamine
CID 143327025
N-[chloro(trichloromethyl)phosphoryl]-4-methoxyaniline
CID 3263552
(4-methylphenyl) 2,2,2-trifluoroethyl sulfate
CID 87680463

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline?
The IUPAC name of N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline (CID 11862866) is N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline.
What is the SMILES notation for N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline?
The canonical SMILES for N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline is Cc1ccc(N[P@](=O)(OCC(F)(F)F)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline?
The InChIKey is OFHFVTSEKPMTRQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C15H14ClF3NO3P/c1-11-2-6-13(7-3-11)20-24(21,22-10-15(17,18)19)23-14-8-4-12(16)5-9-14/h2-9H,10H2,1H3,(H,20,21)/t24-/m0/s1.
What are the key properties of N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline?
N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline has a molecular weight of 379.70 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenoxy)-(2,2,2-trifluoroethoxy)phosphoryl]-4-methylaniline is sourced from PubChem (CID 11862866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).