(3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine

C18H37FN2 — CID 167064935

IUPAC(3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine
SMILESCCCCCCCC(CCCCCC)N1C[C@H](N)[C@@H](F)C1
InChIInChI=1S/C18H37FN2/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)21-14-17(19)18(20)15-21/h16-18H,3-15,20H2,1-2H3/t16?,17-,18-/m0/s1
InChIKeyUATWSZFJQHEBAE-FQECFTEESA-N
MW300.51 g/mol
LogP4.67
Rot. Bonds12

About (3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine

(3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine (PubChem CID 167064935) has the molecular formula C18H37FN2 and a molecular weight of 300.51 g/mol. Its IUPAC name is (3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine
PubChem CID167064935
Molecular FormulaC18H37FN2
Molecular Weight300.51 g/mol
Exact Mass300.29
IUPAC Name(3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine
SMILESCCCCCCCC(CCCCCC)N1C[C@H](N)[C@@H](F)C1
InChIInChI=1S/C18H37FN2/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)21-14-17(19)18(20)15-21/h16-18H,3-15,20H2,1-2H3/t16?,17-,18-/m0/s1
InChIKeyUATWSZFJQHEBAE-FQECFTEESA-N
XLogP4.67
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N1,N1-diethylhexadecane-1,2-diamine
CID 10403265
(2S,3S)-2-N,2-N-dimethyloctadecane-1,2,3-triamine
CID 146311953
(2S,3R)-2-N,2-N-dimethyloctadecane-1,2,3-triamine
CID 146311958
(2R,3R)-1,2-diethylpyrrolidin-3-amine
CID 57321397
N,N-di(2-aminopropyl)dodecylamine
CID 88100962
4-fluoro-N-hexylpyrrolidin-3-amine
CID 54189504
2-Fluoro-2-(1-methylpyrrolidin-2-yl)pyrrolidine
CID 90907392
(3R,5R)-5-fluoro-1-tridecan-6-ylpiperidin-3-amine
CID 129237341
5-Fluoro-1-undecan-6-ylpiperidin-3-amine
CID 129237552
Ethane;3-[2-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]propan-1-amine
CID 144172424
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]decan-1-amine
CID 151086153
(3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine
CID 155392449

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine?
The IUPAC name of (3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine (CID 167064935) is (3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine?
The canonical SMILES for (3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine is CCCCCCCC(CCCCCC)N1C[C@H](N)[C@@H](F)C1.
What is the InChIKey of (3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine?
The InChIKey is UATWSZFJQHEBAE-FQECFTEESA-N. The full InChI is InChI=1S/C18H37FN2/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)21-14-17(19)18(20)15-21/h16-18H,3-15,20H2,1-2H3/t16?,17-,18-/m0/s1.
What are the key properties of (3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine?
(3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine has a molecular weight of 300.51 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-fluoro-1-tetradecan-7-ylpyrrolidin-3-amine is sourced from PubChem (CID 167064935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).