(2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine

C12H17F3N2 — CID 112736688

IUPAC(2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine
SMILESN[C@H](CNCCC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C12H17F3N2/c13-12(14,15)6-7-17-9-11(16)8-10-4-2-1-3-5-10/h1-5,11,17H,6-9,16H2/t11-/m0/s1
InChIKeySHQJOMUAOTUTFC-NSHDSACASA-N
MW246.28 g/mol
LogP2.10
Rot. Bonds6

About (2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine

(2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine (PubChem CID 112736688) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is (2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine
PubChem CID112736688
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name(2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine
SMILESN[C@H](CNCCC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C12H17F3N2/c13-12(14,15)6-7-17-9-11(16)8-10-4-2-1-3-5-10/h1-5,11,17H,6-9,16H2/t11-/m0/s1
InChIKeySHQJOMUAOTUTFC-NSHDSACASA-N
XLogP2.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-(3,3,3-trifluoropropylamino)ethanol
CID 60689484
(2R)-1-N-methyl-3-phenylpropane-1,2-diamine
CID 54262187
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3,3,3-trifluoropropyl)urea
CID 167893298
N-(1-chloro-3-phenylpropan-2-yl)-3,3,3-trifluoropropan-1-amine
CID 65025592
(2S)-2-amino-3-phenyl-N-(5,5,5-trifluoropentyl)propanamide
CID 115519520
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
(2R,3S)-3-amino-4-phenyl-1-(2-phenylethylamino)butan-2-ol
CID 68607283
(2-amino-3-phenylpropyl)urea
CID 137464572
(2R,5R)-1,6-diphenylhexane-2,5-diamine;methane
CID 160625551
N-[(2R)-2-amino-3-phenylpropyl]-2-phenylacetamide
CID 42645987
1-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 62608696
3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine
CID 112555996

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine?
The IUPAC name of (2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine (CID 112736688) is (2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine.
What is the SMILES notation for (2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine?
The canonical SMILES for (2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine is N[C@H](CNCCC(F)(F)F)Cc1ccccc1.
What is the InChIKey of (2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine?
The InChIKey is SHQJOMUAOTUTFC-NSHDSACASA-N. The full InChI is InChI=1S/C12H17F3N2/c13-12(14,15)6-7-17-9-11(16)8-10-4-2-1-3-5-10/h1-5,11,17H,6-9,16H2/t11-/m0/s1.
What are the key properties of (2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine?
(2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine has a molecular weight of 246.28 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine is sourced from PubChem (CID 112736688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).