3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine

C9H19F3N2 — CID 112555996

IUPAC3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine
SMILESCC(C)(C)C(N)CNCCC(F)(F)F
InChIInChI=1S/C9H19F3N2/c1-8(2,3)7(13)6-14-5-4-9(10,11)12/h7,14H,4-6,13H2,1-3H3
InChIKeyBUCJLGQXRNFYTP-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.90
Rot. Bonds4

About 3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine

3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine (PubChem CID 112555996) has the molecular formula C9H19F3N2 and a molecular weight of 212.26 g/mol. Its IUPAC name is 3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine.

Molecular Properties

Compound Name3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine
PubChem CID112555996
Molecular FormulaC9H19F3N2
Molecular Weight212.26 g/mol
Exact Mass212.15
IUPAC Name3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine
SMILESCC(C)(C)C(N)CNCCC(F)(F)F
InChIInChI=1S/C9H19F3N2/c1-8(2,3)7(13)6-14-5-4-9(10,11)12/h7,14H,4-6,13H2,1-3H3
InChIKeyBUCJLGQXRNFYTP-UHFFFAOYSA-N
XLogP1.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.90
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

3,3-dimethyl-1-N-(2,2,2-trifluoroethyl)butane-1,2-diamine
CID 112555941
3,3-dimethyl-1-N-(2-methylpropyl)butane-1,2-diamine
CID 112555935
1-(3,3,3-trifluoropropylamino)butan-2-ol
CID 63226283
2-amino-3,3-dimethyl-N-(3,3,3-trifluoropropyl)butanamide
CID 76988357
3,3-dimethyl-1-N-(7-methyloctyl)butane-1,2-diamine
CID 107815634
1-N-(3,3,3-trifluoropropyl)hexane-1,5-diamine
CID 82853346
2,3,3-trimethyl-N-(4,4,4-trifluorobutyl)butan-1-amine
CID 83143358
N-(2,2-diethoxyethyl)-3,3,3-trifluoropropan-1-amine
CID 78914464
2-amino-2-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 63226651
(2S)-3-phenyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine
CID 112736688
2-methyl-1-N-(5,5,5-trifluoropentyl)heptane-1,6-diamine
CID 115520367
2-amino-3-(4,4,4-trifluorobutylamino)propanamide
CID 103261924

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
The IUPAC name of 3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine (CID 112555996) is 3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine.
What is the SMILES notation for 3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
The canonical SMILES for 3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine is CC(C)(C)C(N)CNCCC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
The InChIKey is BUCJLGQXRNFYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2/c1-8(2,3)7(13)6-14-5-4-9(10,11)12/h7,14H,4-6,13H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine?
3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine has a molecular weight of 212.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-N-(3,3,3-trifluoropropyl)butane-1,2-diamine is sourced from PubChem (CID 112555996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).