N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline

C14H8F7N — CID 162537681

IUPACN-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline
SMILESFc1c(F)c(F)c(NCC(F)(F)c2ccccc2)c(F)c1F
InChIInChI=1S/C14H8F7N/c15-8-9(16)11(18)13(12(19)10(8)17)22-6-14(20,21)7-4-2-1-3-5-7/h1-5,22H,6H2
InChIKeyHDBJSDYMWXFUFC-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.59
Rot. Bonds4

About N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline

N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline (PubChem CID 162537681) has the molecular formula C14H8F7N and a molecular weight of 323.21 g/mol. Its IUPAC name is N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline
PubChem CID162537681
Molecular FormulaC14H8F7N
Molecular Weight323.21 g/mol
Exact Mass323.05
IUPAC NameN-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline
SMILESFc1c(F)c(F)c(NCC(F)(F)c2ccccc2)c(F)c1F
InChIInChI=1S/C14H8F7N/c15-8-9(16)11(18)13(12(19)10(8)17)22-6-14(20,21)7-4-2-1-3-5-7/h1-5,22H,6H2
InChIKeyHDBJSDYMWXFUFC-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoro-2-phenylethyl)-2,3,4-trifluoroaniline
CID 116788722
2-bromo-6-chloro-N-(2,2-difluoro-2-phenylethyl)-4-fluoroaniline
CID 107611463
2-bromo-N-(2,2-difluoro-2-phenylethyl)aniline
CID 116788759
(2,2-difluoro-2-phenylethyl)hydrazine
CID 116788671
5-bromo-N-(2,2-difluoro-2-phenylethyl)-2-fluoroaniline
CID 116788850
2-bromo-N-(2,2-difluoro-2-phenylethyl)-3-methylaniline
CID 116789222
3-chloro-N-(2,2-difluoro-2-phenylethyl)aniline
CID 116788755
2-[(2,2-difluoro-2-phenylethyl)amino]-2-methylpropan-1-ol
CID 116788835
N-(2,2-difluoro-2-phenylethyl)-2,4,4-trimethylpentan-2-amine
CID 116788975
2-[(2,2-difluoro-2-phenylethyl)amino]-5-fluorobenzonitrile
CID 116789232
6-chloro-N-(2,2-difluoro-2-phenylethyl)-3-ethyl-2-methylaniline;ethanamine
CID 143097472
N-(2,2-difluoro-2-phenylethyl)-2-ethoxyaniline
CID 116788704

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline (CID 162537681) is N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline is Fc1c(F)c(F)c(NCC(F)(F)c2ccccc2)c(F)c1F.
What is the InChIKey of N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline?
The InChIKey is HDBJSDYMWXFUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F7N/c15-8-9(16)11(18)13(12(19)10(8)17)22-6-14(20,21)7-4-2-1-3-5-7/h1-5,22H,6H2.
What are the key properties of N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline?
N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline has a molecular weight of 323.21 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-2-phenylethyl)-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 162537681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).