N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline

C14H21F3NO3P — CID 15184968

IUPACN-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline
SMILESCCOP(=O)(OCC)C(C)C(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H21F3NO3P/c1-4-20-22(19,21-5-2)11(3)13(14(15,16)17)18-12-9-7-6-8-10-12/h6-11,13,18H,4-5H2,1-3H3
InChIKeyRVXUAKZKTMKYBR-UHFFFAOYSA-N
MW339.29 g/mol
LogP4.68
Rot. Bonds8

About N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline

N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline (PubChem CID 15184968) has the molecular formula C14H21F3NO3P and a molecular weight of 339.29 g/mol. Its IUPAC name is N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline.

Molecular Properties

Compound NameN-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline
PubChem CID15184968
Molecular FormulaC14H21F3NO3P
Molecular Weight339.29 g/mol
Exact Mass339.12
IUPAC NameN-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline
SMILESCCOP(=O)(OCC)C(C)C(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H21F3NO3P/c1-4-20-22(19,21-5-2)11(3)13(14(15,16)17)18-12-9-7-6-8-10-12/h6-11,13,18H,4-5H2,1-3H3
InChIKeyRVXUAKZKTMKYBR-UHFFFAOYSA-N
XLogP4.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.68
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

3-diethoxyphosphoryl-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine
CID 15184969
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
CID 11862716
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline
CID 5112991
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
N-[(2R)-1,1,1-trifluoropropan-2-yl]aniline
CID 170589849
N-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575
N-[[diethoxy(methylidene)-λ5-phosphanyl]-phenylmethyl]aniline
CID 134831024
tris(1-diethoxyphosphorylethoxy)-phenylgermane
CID 23412737
N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
CID 102431976

Frequently Asked Questions

What is the IUPAC name of N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline?
The IUPAC name of N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline (CID 15184968) is N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline.
What is the SMILES notation for N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline?
The canonical SMILES for N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline is CCOP(=O)(OCC)C(C)C(Nc1ccccc1)C(F)(F)F.
What is the InChIKey of N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline?
The InChIKey is RVXUAKZKTMKYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3NO3P/c1-4-20-22(19,21-5-2)11(3)13(14(15,16)17)18-12-9-7-6-8-10-12/h6-11,13,18H,4-5H2,1-3H3.
What are the key properties of N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline?
N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline has a molecular weight of 339.29 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-diethoxyphosphoryl-1,1,1-trifluorobutan-2-yl)aniline is sourced from PubChem (CID 15184968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).