N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline

C16H14F5NO — CID 91270383

IUPACN-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline
SMILESFC(F)(F)C(F)(F)Oc1cccc(CCNc2ccccc2)c1
InChIInChI=1S/C16H14F5NO/c17-15(18,19)16(20,21)23-14-8-4-5-12(11-14)9-10-22-13-6-2-1-3-7-13/h1-8,11,22H,9-10H2
InChIKeyQKFXJUCZMSNIOM-UHFFFAOYSA-N
MW331.28 g/mol
LogP4.88
Rot. Bonds6

About N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline

N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline (PubChem CID 91270383) has the molecular formula C16H14F5NO and a molecular weight of 331.28 g/mol. Its IUPAC name is N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline.

Molecular Properties

Compound NameN-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline
PubChem CID91270383
Molecular FormulaC16H14F5NO
Molecular Weight331.28 g/mol
Exact Mass331.10
IUPAC NameN-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline
SMILESFC(F)(F)C(F)(F)Oc1cccc(CCNc2ccccc2)c1
InChIInChI=1S/C16H14F5NO/c17-15(18,19)16(20,21)23-14-8-4-5-12(11-14)9-10-22-13-6-2-1-3-7-13/h1-8,11,22H,9-10H2
InChIKeyQKFXJUCZMSNIOM-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
3-(difluoromethoxy)-N-(2-phenylethyl)aniline
CID 43698801
ethane;N-(2-phenylethyl)aniline
CID 91194556
3-ethoxy-N-(2-phenylethyl)aniline
CID 13391245
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]aniline
CID 62597659
3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one
CID 139767354
N-[2-[4-(aminomethyl)phenyl]ethyl]aniline
CID 105484105
N-[2-[3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]phenyl]ethyl]-3,5-bis(trifluoromethyl)aniline
CID 139132044
3-(2-phenylethylamino)phenol
CID 28722392
[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]phosphanium tetrafluoroborate
CID 175387002
3-(2-phenylethylamino)benzoic acid
CID 43139401

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline?
The IUPAC name of N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline (CID 91270383) is N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline.
What is the SMILES notation for N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline?
The canonical SMILES for N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline is FC(F)(F)C(F)(F)Oc1cccc(CCNc2ccccc2)c1.
What is the InChIKey of N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline?
The InChIKey is QKFXJUCZMSNIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5NO/c17-15(18,19)16(20,21)23-14-8-4-5-12(11-14)9-10-22-13-6-2-1-3-7-13/h1-8,11,22H,9-10H2.
What are the key properties of N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline?
N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline has a molecular weight of 331.28 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl]aniline is sourced from PubChem (CID 91270383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).