N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine

C12H14F3NO — CID 102040624

IUPACN-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine
SMILESC=CC(N(O)[C@H](C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-3-11(12(13,14)15)16(17)9(2)10-7-5-4-6-8-10/h3-9,11,17H,1H2,2H3/t9-,11?/m1/s1
InChIKeyXQUYDSGAIULZRB-BFHBGLAWSA-N
MW245.24 g/mol
LogP3.56
Rot. Bonds4

About N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine

N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine (PubChem CID 102040624) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine
PubChem CID102040624
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC NameN-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine
SMILESC=CC(N(O)[C@H](C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-3-11(12(13,14)15)16(17)9(2)10-7-5-4-6-8-10/h3-9,11,17H,1H2,2H3/t9-,11?/m1/s1
InChIKeyXQUYDSGAIULZRB-BFHBGLAWSA-N
XLogP3.56
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-bis[(1R)-1-phenylethyl]prop-2-enamide
CID 12031722
N-[(1R)-2-methoxy-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)acetamide
CID 102418814
2,2-difluoro-N,N'-dimethyl-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]propanediamide
CID 7310648
(1R)-1-phenyl-N,N-bis[(1R)-1-phenylethyl]ethanamine;(1S)-1-phenyl-N,N-bis[(1S)-1-phenylethyl]ethanamine
CID 139197887
[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330
penta-1,4-dien-3-ylbenzene
CID 15879286
(3R,4R)-2,2,3-trimethyl-4-phenylhex-5-en-3-ol
CID 102279289
(2S)-2-methyl-3-phenylpent-4-enoic acid
CID 70506498
(1R,2S)-1-phenyl-2-(1,1,1-trifluoropent-4-en-2-ylamino)propan-1-ol
CID 11747720
(1S)-N,N-dimethyl-1-phenylethanamine
CID 2724276
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
N,N,2-trimethyl-3-phenylpent-4-enamide
CID 132648038

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine?
The IUPAC name of N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine (CID 102040624) is N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine?
The canonical SMILES for N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine is C=CC(N(O)[C@H](C)c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine?
The InChIKey is XQUYDSGAIULZRB-BFHBGLAWSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-3-11(12(13,14)15)16(17)9(2)10-7-5-4-6-8-10/h3-9,11,17H,1H2,2H3/t9-,11?/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine?
N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine has a molecular weight of 245.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)hydroxylamine is sourced from PubChem (CID 102040624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).